2-chloro-N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 82319
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: n1(c2ccccc2)c(cc(n1)C1CC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C14H14ClN3O/c15-9-14(19)16-13-8-12(10-6-7-10)17-18(13)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,16,19)
• InChIKey: LUHGBZCKARJBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-cyclopropyl-2-phenylpyrazol-3-yl)acetamide
• Synonyms: N1-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide; 2-chloro-N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)acetamide

Database IDs

• CAS Number: 649701-41-7
• MDL Number: MFCD00105029
• PubChem SID: 162069438
• PubChem CID: 2778369

CALCULATED PROPERTIES

• Acid pKa: 12.847171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.834429
• LogD (pH = 7.4): 2.8345726
• Log P: 2.834576
• Molar Refractivity: 75.2799 cm^3
• Polarizability: 28.82396 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.948

Product Information

• Purity: 95%