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

C30H21N3O2S — CID 4668002

IUPAC2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H21N3O2S/c31-22-28(36(34,35)27-14-8-3-9-15-27)20-23-16-18-26(19-17-23)33-30(25-12-6-2-7-13-25)21-29(32-33)24-10-4-1-5-11-24/h1-21H
InChIKeyZHNKDTAIVYPHKG-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.54
Rot. Bonds6

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

2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile (PubChem CID 4668002) has the molecular formula C30H21N3O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
PubChem CID4668002
Molecular FormulaC30H21N3O2S
Molecular Weight487.58 g/mol
Exact Mass487.14
IUPAC Name2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H21N3O2S/c31-22-28(36(34,35)27-14-8-3-9-15-27)20-23-16-18-26(19-17-23)33-30(25-12-6-2-7-13-25)21-29(32-33)24-10-4-1-5-11-24/h1-21H
InChIKeyZHNKDTAIVYPHKG-UHFFFAOYSA-N
XLogP6.54
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile (CID 4668002) is 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is ZHNKDTAIVYPHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O2S/c31-22-28(36(34,35)27-14-8-3-9-15-27)20-23-16-18-26(19-17-23)33-30(25-12-6-2-7-13-25)21-29(32-33)24-10-4-1-5-11-24/h1-21H.
What are the key properties of 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 487.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 4668002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).