4-(4-formyl-1-methyl-1H-pyrazol-3-yl)benzonitrile

• ChemBase ID: 247960
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(c(nn(c1)C)c1ccc(C#N)cc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C#N)C
• InChI: InChI=1S/C12H9N3O/c1-15-7-11(8-16)12(14-15)10-4-2-9(6-13)3-5-10/h2-5,7-8H,1H3
• InChIKey: JEJIMSCXLGDPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-formyl-1-methyl-1H-pyrazol-3-yl)benzonitrile
• IUPAC Traditional name: 4-(4-formyl-1-methylpyrazol-3-yl)benzonitrile
• Synonyms: 4-(4-formyl-1-methyl-1H-pyrazol-3-yl)benzonitrile

Database IDs

• MDL Number: MFCD11180177
• PubChem SID: 164303870
• PubChem CID: 43141314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.002753
• LogD (pH = 7.4): 2.0027797
• Log P: 2.0027802
• Molar Refractivity: 72.0312 cm^3
• Polarizability: 23.582153 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%