(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C31H21Cl2N3O3S — CID 22529315

IUPAC(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H21Cl2N3O3S/c32-25-12-16-28(17-13-25)40(37,38)29(19-34)18-24-20-36(26-7-2-1-3-8-26)35-31(24)22-10-14-27(15-11-22)39-21-23-6-4-5-9-30(23)33/h1-18,20H,21H2/b29-18-
InChIKeyWGGIZAHJAPHKBS-MIXAMLLLSA-N
MW586.50 g/mol
LogP7.76
Rot. Bonds8

About (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 22529315) has the molecular formula C31H21Cl2N3O3S and a molecular weight of 586.50 g/mol. Its IUPAC name is (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID22529315
Molecular FormulaC31H21Cl2N3O3S
Molecular Weight586.50 g/mol
Exact Mass585.07
IUPAC Name(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H21Cl2N3O3S/c32-25-12-16-28(17-13-25)40(37,38)29(19-34)18-24-20-36(26-7-2-1-3-8-26)35-31(24)22-10-14-27(15-11-22)39-21-23-6-4-5-9-30(23)33/h1-18,20H,21H2/b29-18-
InChIKeyWGGIZAHJAPHKBS-MIXAMLLLSA-N
XLogP7.76
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
(Z)-2-(benzenesulfonyl)-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 22529304
2-(benzenesulfonyl)-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3280510
2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4700105
(Z)-2-(4-chlorophenyl)sulfonyl-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806319
(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 6011759
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 2375584
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 22529236
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 22529315) is (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is WGGIZAHJAPHKBS-MIXAMLLLSA-N. The full InChI is InChI=1S/C31H21Cl2N3O3S/c32-25-12-16-28(17-13-25)40(37,38)29(19-34)18-24-20-36(26-7-2-1-3-8-26)35-31(24)22-10-14-27(15-11-22)39-21-23-6-4-5-9-30(23)33/h1-18,20H,21H2/b29-18-.
What are the key properties of (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 586.50 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 22529315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).