(E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile

C20H17N3O2S — CID 1296704

IUPAC(E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O2S/c1-15-20(16(2)23(22-15)17-9-5-3-6-10-17)13-19(14-21)26(24,25)18-11-7-4-8-12-18/h3-13H,1-2H3/b19-13+
InChIKeyIAZLUNLLYNSRQQ-CPNJWEJPSA-N
MW363.44 g/mol
LogP3.83
Rot. Bonds4

About (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 1296704) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID1296704
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O2S/c1-15-20(16(2)23(22-15)17-9-5-3-6-10-17)13-19(14-21)26(24,25)18-11-7-4-8-12-18/h3-13H,1-2H3/b19-13+
InChIKeyIAZLUNLLYNSRQQ-CPNJWEJPSA-N
XLogP3.83
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.83
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 1296704) is (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is IAZLUNLLYNSRQQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-15-20(16(2)23(22-15)17-9-5-3-6-10-17)13-19(14-21)26(24,25)18-11-7-4-8-12-18/h3-13H,1-2H3/b19-13+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 363.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 1296704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).