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

• ChemBase ID: 242887
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: n1n(c(cc1C)C)CCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C10H16ClN3O/c1-8-6-9(2)14(13-8)5-3-4-12-10(15)7-11/h6H,3-5,7H2,1-2H3,(H,12,15)
• InChIKey: ABYNLYLKWXQFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
• Synonyms: 2-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

Database IDs

• MDL Number: MFCD06373455
• PubChem SID: 164298797
• PubChem CID: 2534991

CALCULATED PROPERTIES

• Acid pKa: 13.153279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34814444
• LogD (pH = 7.4): 0.35116437
• Log P: 0.3512037
• Molar Refractivity: 71.7148 cm^3
• Polarizability: 22.944664 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.825

Product Information

• Purity: 95%