2-chloro-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide hydrochloride

• ChemBase ID: 256031
• Molecular Formular: C8H13Cl2N3O
• Molecular Mass: 238.11432
• Monoisotopic Mass: 237.04356741
• SMILES: c1(n(ncc1)C(C)C)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1ccnn1C(C)C.Cl
• InChI: InChI=1S/C8H12ClN3O.ClH/c1-6(2)12-7(3-4-10-12)11-8(13)5-9;/h3-4,6H,5H2,1-2H3,(H,11,13);1H
• InChIKey: ALWGTRVKLNNMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-(2-isopropylpyrazol-3-yl)acetamide hydrochloride
• Synonyms: 2-chloro-N-(1-isopropyl-1H-pyrazol-5-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD10686725
• PubChem SID: 164311941
• PubChem CID: 42917044

CALCULATED PROPERTIES

• Acid pKa: 13.1491585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0387605
• LogD (pH = 7.4): 1.0388324
• Log P: 1.0388341
• Molar Refractivity: 62.9983 cm^3
• Polarizability: 19.355877 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%