(E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C27H23N3O3S — CID 1337637

IUPAC(E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C27H23N3O3S/c1-3-33-26-15-14-21(16-20(26)2)27-22(19-30(29-27)23-10-6-4-7-11-23)17-25(18-28)34(31,32)24-12-8-5-9-13-24/h4-17,19H,3H2,1-2H3/b25-17+
InChIKeyBWJATXWCHCKBCQ-KOEQRZSOSA-N
MW469.57 g/mol
LogP5.58
Rot. Bonds7

About (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 1337637) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID1337637
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C27H23N3O3S/c1-3-33-26-15-14-21(16-20(26)2)27-22(19-30(29-27)23-10-6-4-7-11-23)17-25(18-28)34(31,32)24-12-8-5-9-13-24/h4-17,19H,3H2,1-2H3/b25-17+
InChIKeyBWJATXWCHCKBCQ-KOEQRZSOSA-N
XLogP5.58
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 1337637) is (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is BWJATXWCHCKBCQ-KOEQRZSOSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-3-33-26-15-14-21(16-20(26)2)27-22(19-30(29-27)23-10-6-4-7-11-23)17-25(18-28)34(31,32)24-12-8-5-9-13-24/h4-17,19H,3H2,1-2H3/b25-17+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 469.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 1337637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).