(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C20H15ClFN3O2S — CID 6213636

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C20H15ClFN3O2S/c1-13-3-9-17(10-4-13)28(26,27)18(12-23)11-19-14(2)24-25(20(19)21)16-7-5-15(22)6-8-16/h3-11H,1-2H3/b18-11+
InChIKeyIRUKJIJQQJVAEQ-WOJGMQOQSA-N
MW415.88 g/mol
LogP4.62
Rot. Bonds4

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 6213636) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID6213636
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C20H15ClFN3O2S/c1-13-3-9-17(10-4-13)28(26,27)18(12-23)11-19-14(2)24-25(20(19)21)16-7-5-15(22)6-8-16/h3-11H,1-2H3/b18-11+
InChIKeyIRUKJIJQQJVAEQ-WOJGMQOQSA-N
XLogP4.62
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.62
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)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 6213636) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is IRUKJIJQQJVAEQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c1-13-3-9-17(10-4-13)28(26,27)18(12-23)11-19-14(2)24-25(20(19)21)16-7-5-15(22)6-8-16/h3-11H,1-2H3/b18-11+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 415.88 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 6213636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).