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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
100-74-3highnonehighC6H13NO115.1753.7593
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-51-6highhighhighC7H8O108.14-2.2456
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100010-99-9nonenonenoneC11H24O2188.31-23.185
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100-45-8nonenonehighC7H9N107.155-10.018
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000-87-9nonenonenoneC7H1296.1723-2.6557
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-69-7highnonelowC7H18SSn252.996-9.6969
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-10-7nonehighhighC9H11NO149.192-1.8715
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100033-28-1lownonehighC6H9N7179.186-2.3035
1000-63-1nonenonehighC8H18O130.23-19.78
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000000-13-4highhighhighC21H28O12472.441-0.17986
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-75-4highhighhighC5H10N2O114.147-0.86877
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-86-7nonenonenoneC10H14O150.22-2.4187
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-39-0highhighnoneC7H7Br171.037-7.8241
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000-78-8highlownoneC11H24N2184.326-10.254
100020-95-9highnonelowC12H17OCl212.719-11.962
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-21-0highnonehighC8H6O4166.132-1.8442
100-09-4nonenonenoneC8H8O3152.149-1.597
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000-82-4lowhighhighC2H6N2O290.08160.41759
10-18-2004nonenonenoneC6H8OS2160.261-3.1913