2-chloro-N-[1-(2,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 252405
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: n1(c(cc(n1)C)NC(=O)CCl)c1c(ccc(c1)C)C
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1cc(C)ccc1C)C
• InChI: InChI=1S/C14H16ClN3O/c1-9-4-5-10(2)12(6-9)18-13(7-11(3)17-18)16-14(19)8-15/h4-7H,8H2,1-3H3,(H,16,19)
• InChIKey: MNBCVDAGUBSWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,5-dimethylphenyl)-5-methylpyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[1-(2,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD09396706
• PubChem SID: 164308315
• PubChem CID: 22110101

CALCULATED PROPERTIES

• Acid pKa: 12.856281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.081356
• LogD (pH = 7.4): 3.0816176
• Log P: 3.0816224
• Molar Refractivity: 77.9631 cm^3
• Polarizability: 29.395443 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.502

Product Information

• Purity: 95%