5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 250005
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: n1(nc(c(c1CCl)C#N)C)c1ccccc1
• Canonical SMILES: ClCc1c(C#N)c(nn1c1ccccc1)C
• InChI: InChI=1S/C12H10ClN3/c1-9-11(8-14)12(7-13)16(15-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3
• InChIKey: PVYUIBQPYWMJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)-3-methyl-1-phenylpyrazole-4-carbonitrile
• Synonyms: 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD07329919
• PubChem SID: 164305915
• PubChem CID: 4962859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5537343
• LogD (pH = 7.4): 2.5537734
• Log P: 2.5537739
• Molar Refractivity: 64.4772 cm^3
• Polarizability: 24.65457 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%