(E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

C18H12ClN3O2S — CID 6112316

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3O2S/c19-15-6-8-16(9-7-15)25(23,24)17(11-20)10-14-12-21-22-18(14)13-4-2-1-3-5-13/h1-10,12H,(H,21,22)/b17-10+
InChIKeyOULKSSMSXNRBGH-LICLKQGHSA-N
MW369.83 g/mol
LogP4.07
Rot. Bonds4

About (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (PubChem CID 6112316) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
PubChem CID6112316
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3O2S/c19-15-6-8-16(9-7-15)25(23,24)17(11-20)10-14-12-21-22-18(14)13-4-2-1-3-5-13/h1-10,12H,(H,21,22)/b17-10+
InChIKeyOULKSSMSXNRBGH-LICLKQGHSA-N
XLogP4.07
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (CID 6112316) is (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cn[nH]c1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The InChIKey is OULKSSMSXNRBGH-LICLKQGHSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c19-15-6-8-16(9-7-15)25(23,24)17(11-20)10-14-12-21-22-18(14)13-4-2-1-3-5-13/h1-10,12H,(H,21,22)/b17-10+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile has a molecular weight of 369.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 6112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).