2-chloro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 253981
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1(ncc(c1)CCNC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C13H14ClN3O/c14-8-13(18)15-7-6-11-9-16-17(10-11)12-4-2-1-3-5-12/h1-5,9-10H,6-8H2,(H,15,18)
• InChIKey: SHLLSYQVDZKAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD18380581
• PubChem SID: 164309891
• PubChem CID: 50988911

CALCULATED PROPERTIES

• Acid pKa: 13.181097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8296446
• LogD (pH = 7.4): 1.8296832
• Log P: 1.8296844
• Molar Refractivity: 71.8451 cm^3
• Polarizability: 27.797556 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%