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'}

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Related Compounds

1-(2-Chlorophenyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 59632480
5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl phenyl sulfone
CID 1483408
1-(2-Chlorophenyl)-5-[3-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 59633156
3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
CID 44370618
3-(4-Chloro-phenyl)-1-(4-methanesulfonyl-phenyl)-4,5,6,7-tetrahydro-1H-indazole
CID 9843189
2-[[3,5-Bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
CID 56641105
3-(4-Chlorophenyl)-5-[4-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-2-phenylpyrazol-3-yl]phenyl]-4-(4-chlorophenyl)sulfonyl-1-phenylpyrazole
CID 76310446
4-(Benzenesulfonyl)-5-[4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-2-phenylpyrazol-3-yl]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole
CID 76321379
4-[5-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 171355696
1H-Pyrazole, 3-chloro-5-(4-(methylsulfonyl)phenyl)-1-phenyl-
CID 9840588
5-Butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole
CID 139090842
3-Chloro-1-(4-fluorophenyl)-5-[4-(methylsulfonyl)phenyl]-1H-pyrazole
CID 9906425

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).