2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile

C30H20ClN3O2S — CID 3432264

IUPAC2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H20ClN3O2S/c31-25-13-17-27(18-14-25)37(35,36)28(21-32)19-22-11-15-26(16-12-22)34-30(24-9-5-2-6-10-24)20-29(33-34)23-7-3-1-4-8-23/h1-20H
InChIKeyOXCSQKWZCUAQRB-UHFFFAOYSA-N
MW522.03 g/mol
LogP7.20
Rot. Bonds6

About 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile (PubChem CID 3432264) has the molecular formula C30H20ClN3O2S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
PubChem CID3432264
Molecular FormulaC30H20ClN3O2S
Molecular Weight522.03 g/mol
Exact Mass521.10
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H20ClN3O2S/c31-25-13-17-27(18-14-25)37(35,36)28(21-32)19-22-11-15-26(16-12-22)34-30(24-9-5-2-6-10-24)20-29(33-34)23-7-3-1-4-8-23/h1-20H
InChIKeyOXCSQKWZCUAQRB-UHFFFAOYSA-N
XLogP7.20
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile (CID 3432264) is 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is OXCSQKWZCUAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3O2S/c31-25-13-17-27(18-14-25)37(35,36)28(21-32)19-22-11-15-26(16-12-22)34-30(24-9-5-2-6-10-24)20-29(33-34)23-7-3-1-4-8-23/h1-20H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 522.03 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3432264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).