5-amino-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 50705
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(c(n(nc1C)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(C)nn(c1N)C
• InChI: InChI=1S/C6H10N4O/c1-3-4(6(8)11)5(7)10(2)9-3/h7H2,1-2H3,(H2,8,11)
• InChIKey: CCXYHAGBWDDQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: 5-Amino-1,3-dimethyl-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 101080-17-5
• MDL Number: MFCD11111852
• PubChem SID: 162055468
• PubChem CID: 10654442

CALCULATED PROPERTIES

• Acid pKa: 13.466468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.710703
• LogD (pH = 7.4): -0.7065712
• Log P: -0.7065186
• Molar Refractivity: 52.585 cm^3
• Polarizability: 14.709088 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%