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

C19H15N3O2S — CID 8828373

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C19H15N3O2S/c1-25(23,24)18(13-20)12-16-14-22(17-10-6-3-7-11-17)21-19(16)15-8-4-2-5-9-15/h2-12,14H,1H3/b18-12+
InChIKeyCHLUEWIUWZERHQ-LDADJPATSA-N
MW349.42 g/mol
LogP3.45
Rot. Bonds4

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

(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 8828373) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
PubChem CID8828373
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C19H15N3O2S/c1-25(23,24)18(13-20)12-16-14-22(17-10-6-3-7-11-17)21-19(16)15-8-4-2-5-9-15/h2-12,14H,1H3/b18-12+
InChIKeyCHLUEWIUWZERHQ-LDADJPATSA-N
XLogP3.45
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.45
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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Related Compounds

(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828486
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile
CID 34307593
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile (CID 8828373) is (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is CHLUEWIUWZERHQ-LDADJPATSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-25(23,24)18(13-20)12-16-14-22(17-10-6-3-7-11-17)21-19(16)15-8-4-2-5-9-15/h2-12,14H,1H3/b18-12+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 349.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 8828373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).