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

• ChemBase ID: 260374
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1(ncc(c1)N)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1cc(cn1)N
• InChI: InChI=1S/C6H10N4O/c1-8-6(11)4-10-3-5(7)2-9-10/h2-3H,4,7H2,1H3,(H,8,11)
• InChIKey: FRUYIVIAILMCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1152853-30-9
• MDL Number: MFCD11054006
• PubChem SID: 164316284
• PubChem CID: 28065173

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

Physical Property

• Hydrophobicity(logP): -1.421

Product Information

• Purity: 95%