2-chloro-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 260518
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: c1(n(ncc1C#N)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)cnn1c1ccccc1
• InChI: InChI=1S/C12H9ClN4O/c13-6-11(18)16-12-9(7-14)8-15-17(12)10-4-2-1-3-5-10/h1-5,8H,6H2,(H,16,18)
• InChIKey: BDMOFSSKCYDHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-cyano-2-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-chloro-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD01989752
• PubChem SID: 164316428
• PubChem CID: 16450406

CALCULATED PROPERTIES

• Acid pKa: 11.979175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7795019
• LogD (pH = 7.4): 1.7794948
• Log P: 1.7795057
• Molar Refractivity: 69.0108 cm^3
• Polarizability: 25.96549 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%