Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

100008 84 2 | Cheminformatics

Chemical : 1,3-Diphenyl[1]benzopyrano[4,3-c]pyrazol-4(1H)-one

Casrn : 100008-84-2

MolName : 1,3-Diphenyl[1]benzopyrano[4,3-c]pyrazol-4(1H)-one

MolecularFormula : C22H14N2O2

Smiles : O=C1Oc(cccc2)c2-c2c1c(-c1ccccc1)nn2-c1ccccc1

InChI : InChI=1S/C22H14N2O2/c25-22-19-20(15-9-3-1-4-10-15)23-24(16-11-5-2-6-12-16)21(19)17-13-7-8-14-18(17)26-22/h1-14H

InChIK : ZPXTZMAWXDLUOO-UHFFFAOYSA-N

CanonicalSyTyLFy : bd055ba22e605102

TotalMolweight : 338.365

Molweight : 338.365

MonoisotopicMass : 338.105528

CLogP : 3.9995

CLogS : -5.291

H Acceptors : 4

TotalSurfaceArea : 254.75

Relative PSA : 0.16047

PolarSurfaceArea : 44.12

Druglikeness : 3.1859

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.42308

Molecula Flexibility : 0.2592

Molecular Complexity : 0.94206

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 1

Symmetricatoms : 4

Aromatic Nitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-06-1nonenonenoneC9H10O2150.176-1.6836
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-86-7nonenonenoneC10H14O150.22-2.4187
100-73-2highnonenoneC6H8O2112.128-6.3422
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000284-35-4nonenonehighC16H24O4280.363-11.936
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-87-8nonenonenoneC7H8O3S172.204-10.732
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-46-9nonenonenoneC7H9N107.155-2.0712
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-49-2nonenonenoneC7H14O114.187-9.3679
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-64-1highhighnoneC6H11NO113.159-6.4182
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100004-81-7nonenonenoneC13H11NO3229.234-1.3547