(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile

C21H15F2N3O — CID 9337477

IUPAC(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)C(=O)c1ccccc1F
InChIInChI=1S/C21H15F2N3O/c1-13-19(14(2)26(25-13)17-9-7-16(22)8-10-17)11-15(12-24)21(27)18-5-3-4-6-20(18)23/h3-11H,1-2H3/b15-11+
InChIKeyUMFWBUCDFHJHEU-RVDMUPIBSA-N
MW363.37 g/mol
LogP4.56
Rot. Bonds4

About (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 9337477) has the molecular formula C21H15F2N3O and a molecular weight of 363.37 g/mol. Its IUPAC name is (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
PubChem CID9337477
Molecular FormulaC21H15F2N3O
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)C(=O)c1ccccc1F
InChIInChI=1S/C21H15F2N3O/c1-13-19(14(2)26(25-13)17-9-7-16(22)8-10-17)11-15(12-24)21(27)18-5-3-4-6-20(18)23/h3-11H,1-2H3/b15-11+
InChIKeyUMFWBUCDFHJHEU-RVDMUPIBSA-N
XLogP4.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile (CID 9337477) is (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)C(=O)c1ccccc1F.
What is the InChIKey of (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is UMFWBUCDFHJHEU-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H15F2N3O/c1-13-19(14(2)26(25-13)17-9-7-16(22)8-10-17)11-15(12-24)21(27)18-5-3-4-6-20(18)23/h3-11H,1-2H3/b15-11+.
What are the key properties of (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 363.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 9337477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).