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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
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-10-7nonehighhighC9H11NO149.192-1.8715
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100020-95-9highnonelowC12H17OCl212.719-11.962
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-28-7highlowlowC7H4N2O3164.12-21.552
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-40-3nonenonehighC8H12108.183-9.1684
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-86-8nonenonenoneC7H1296.1723-10.397
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100017-22-9highhighhighC5H8O2100.117-8.1063
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-75-4highhighhighC5H10N2O114.147-0.86877
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-49-2nonenonenoneC7H14O114.187-9.3679
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-22-1highhighnoneC10H16N2164.2510.40939
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-38-9nonenonehighC6H15NS133.2580.17671
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000-83-5lowhighhighC2H6N2OS106.149-2.264
017257-81-7nonenonenoneC6H10O2114.1430.9106
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100016-58-8nonehighnoneC19H19NO5341.3621.8385