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

• ChemBase ID: 55416
• Molecular Formular: C6H11ClN4O
• Molecular Mass: 190.63074
• Monoisotopic Mass: 190.06213867
• SMILES: c1c(cnn1CC(=O)NC)N.Cl
• Canonical SMILES: CNC(=O)Cn1cc(cn1)N.Cl
• InChI: InChI=1S/C6H10N4O.ClH/c1-8-6(11)4-10-3-5(7)2-9-10;/h2-3H,4,7H2,1H3,(H,8,11);1H
• InChIKey: VQHYDZIVSHAKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-methylacetamide hydrochloride
• Synonyms: 2-(4-Amino-1H-pyrazol-1-yl)-N-methylacetamide monohydrobromide; 2-(4-Amino-1H-pyrazol-1-yl)-N-methylacetamide hydrochloride

Database IDs

• CAS Number: 1152853-30-9
• MDL Number: MFCD16039349
• PubChem SID: 162060179
• PubChem CID: 50998519

CALCULATED PROPERTIES

• Acid pKa: 15.165771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5331359
• LogD (pH = 7.4): -1.5331037
• Log P: -1.5331033
• Molar Refractivity: 52.4653 cm^3
• Polarizability: 15.058383 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H11ClN4O

DETAILS

Sigma Aldrich - CBR01037

Analysis Note
may contain up to 2 eq HCl and/or 0.5 eq water
Other Notes
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Legal Information
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