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

• ChemBase ID: 11044
• Molecular Formular: C8H13Cl2N3O
• Molecular Mass: 238.11432
• Monoisotopic Mass: 237.04356741
• SMILES: c1(c(nn(c1C)C)C)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1c(C)nn(c1C)C.Cl
• InChI: InChI=1S/C8H12ClN3O.ClH/c1-5-8(10-7(13)4-9)6(2)12(3)11-5;/h4H2,1-3H3,(H,10,13);1H
• InChIKey: GKIVVIZNWNAXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800447
• PubChem SID: 160974351
• PubChem CID: 16187271

CALCULATED PROPERTIES

• Acid pKa: 11.417869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50634
• LogD (pH = 7.4): 0.50704247
• Log P: 0.5070915
• Molar Refractivity: 64.3188 cm^3
• Polarizability: 19.20642 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%