(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C25H18FN3 — CID 2091693

IUPAC(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2ccccc2F)cc1
InChIInChI=1S/C25H18FN3/c1-18-11-13-19(14-12-18)25-21(17-29(28-25)22-7-3-2-4-8-22)15-20(16-27)23-9-5-6-10-24(23)26/h2-15,17H,1H3/b20-15+
InChIKeyTZXYKCTXBMTIHQ-HMMYKYKNSA-N
MW379.44 g/mol
LogP6.05
Rot. Bonds4

About (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 2091693) has the molecular formula C25H18FN3 and a molecular weight of 379.44 g/mol. Its IUPAC name is (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID2091693
Molecular FormulaC25H18FN3
Molecular Weight379.44 g/mol
Exact Mass379.15
IUPAC Name(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2ccccc2F)cc1
InChIInChI=1S/C25H18FN3/c1-18-11-13-19(14-12-18)25-21(17-29(28-25)22-7-3-2-4-8-22)15-20(16-27)23-9-5-6-10-24(23)26/h2-15,17H,1H3/b20-15+
InChIKeyTZXYKCTXBMTIHQ-HMMYKYKNSA-N
XLogP6.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 171919271
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912313
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6038453
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807097
2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3269718

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 2091693) is (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2ccccc2F)cc1.
What is the InChIKey of (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is TZXYKCTXBMTIHQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H18FN3/c1-18-11-13-19(14-12-18)25-21(17-29(28-25)22-7-3-2-4-8-22)15-20(16-27)23-9-5-6-10-24(23)26/h2-15,17H,1H3/b20-15+.
What are the key properties of (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 379.44 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 2091693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).