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

C31H21Cl2N3O3S — CID 3280646

IUPAC3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H21Cl2N3O3S/c32-25-10-6-22(7-11-25)21-39-28-14-8-23(9-15-28)31-24(20-36(35-31)27-4-2-1-3-5-27)18-30(19-34)40(37,38)29-16-12-26(33)13-17-29/h1-18,20H,21H2
InChIKeyZIOQVHHEXYTMAE-UHFFFAOYSA-N
MW586.50 g/mol
LogP7.76
Rot. Bonds8

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

3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 3280646) has the molecular formula C31H21Cl2N3O3S and a molecular weight of 586.50 g/mol. Its IUPAC name is 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID3280646
Molecular FormulaC31H21Cl2N3O3S
Molecular Weight586.50 g/mol
Exact Mass585.07
IUPAC Name3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H21Cl2N3O3S/c32-25-10-6-22(7-11-25)21-39-28-14-8-23(9-15-28)31-24(20-36(35-31)27-4-2-1-3-5-27)18-30(19-34)40(37,38)29-16-12-26(33)13-17-29/h1-18,20H,21H2
InChIKeyZIOQVHHEXYTMAE-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 22529315
(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
(Z)-2-(4-chlorophenyl)sulfonyl-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806319
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4086159
2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4700105
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3265629
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 3280646) is 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is ZIOQVHHEXYTMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N3O3S/c32-25-10-6-22(7-11-25)21-39-28-14-8-23(9-15-28)31-24(20-36(35-31)27-4-2-1-3-5-27)18-30(19-34)40(37,38)29-16-12-26(33)13-17-29/h1-18,20H,21H2.
What are the key properties of 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
3-[3-[4-[(4-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 3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3280646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).