(E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile

C24H17N3O2S — CID 2209085

IUPAC(E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H17N3O2S/c25-17-23(30(28,29)22-14-8-3-9-15-22)16-20-18-27(21-12-6-2-7-13-21)26-24(20)19-10-4-1-5-11-19/h1-16,18H/b23-16+
InChIKeyMMOAFCMEIMBZQV-XQNSMLJCSA-N
MW411.49 g/mol
LogP4.88
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 2209085) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID2209085
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name(E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H17N3O2S/c25-17-23(30(28,29)22-14-8-3-9-15-22)16-20-18-27(21-12-6-2-7-13-21)26-24(20)19-10-4-1-5-11-19/h1-16,18H/b23-16+
InChIKeyMMOAFCMEIMBZQV-XQNSMLJCSA-N
XLogP4.88
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.88
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 (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile (CID 2209085) is (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is MMOAFCMEIMBZQV-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H17N3O2S/c25-17-23(30(28,29)22-14-8-3-9-15-22)16-20-18-27(21-12-6-2-7-13-21)26-24(20)19-10-4-1-5-11-19/h1-16,18H/b23-16+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 411.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 2209085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).