2-chloro-N-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 250088
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: c1(c(n(nc1C)C)C)NC(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1c(C)nn(c1C)C)Cl
• InChI: InChI=1S/C9H14ClN3O/c1-5(10)9(14)11-8-6(2)12-13(4)7(8)3/h5H,1-4H3,(H,11,14)
• InChIKey: MCQCGSGTRUNLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(trimethylpyrazol-4-yl)propanamide
• Synonyms: 2-chloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

Database IDs

• MDL Number: MFCD07339187
• PubChem SID: 164305998
• PubChem CID: 16226709

CALCULATED PROPERTIES

• Acid pKa: 11.341232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0751045
• LogD (pH = 7.4): 1.0757991
• Log P: 1.0758557
• Molar Refractivity: 68.8127 cm^3
• Polarizability: 21.032003 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%