2-(4-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide hydrochloride

• ChemBase ID: 62382
• Molecular Formular: C7H13ClN4O
• Molecular Mass: 204.65732
• Monoisotopic Mass: 204.07778874
• SMILES: n1(ncc(c1)N)CC(=O)N(C)C.Cl
• Canonical SMILES: CN(C(=O)Cn1ncc(c1)N)C.Cl
• InChI: InChI=1S/C7H12N4O.ClH/c1-10(2)7(12)5-11-4-6(8)3-9-11;/h3-4H,5,8H2,1-2H3;1H
• InChIKey: IDOJEHPNVGPFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N,N-dimethylacetamide hydrochloride
• Synonyms: 2-(4-Amino-pyrazol-1-yl)-N,N-dimethyl-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21605952
• PubChem SID: 162028121
• PubChem CID: 71298700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3094598
• LogD (pH = 7.4): -1.3094276
• Log P: -1.3094273
• Molar Refractivity: 57.362 cm^3
• Polarizability: 16.885738 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false