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

• ChemBase ID: 252387
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1(ncc(c1)CN(C(=O)CCl)C)c1ccccc1
• Canonical SMILES: ClCC(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C13H14ClN3O/c1-16(13(18)7-14)9-11-8-15-17(10-11)12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3
• InChIKey: YNQPADNKHFEYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691111
• PubChem SID: 164308297
• PubChem CID: 16227194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7646679
• LogD (pH = 7.4): 1.7646989
• Log P: 1.7646992
• Molar Refractivity: 71.9868 cm^3
• Polarizability: 27.795767 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%