5-amino-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 43949
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(c(n(nc1)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1cnn(c1N)C
• InChI: InChI=1S/C5H8N4O/c1-9-4(6)3(2-8-9)5(7)10/h2H,6H2,1H3,(H2,7,10)
• InChIKey: JGSQVTVXGXOSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-methylpyrazole-4-carboxamide
• Synonyms: 5-Amino-1-methyl-1H-pyrazole-4-carboxamide; 5-Amino-1-methylpyrazole-4-carboxamide, tech; 5-Amino-1-methyl-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 18213-75-7
• MDL Number: MFCD00111808
• PubChem SID: 162048712
• PubChem CID: 265696

CALCULATED PROPERTIES

• Acid pKa: 13.380901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83830494
• LogD (pH = 7.4): -0.8378936
• Log P: -0.8378888
• Molar Refractivity: 47.9935 cm^3
• Polarizability: 12.964438 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-225°C; 223 - 235 °C; 223-235°C
• Hydrophobicity(logP): -1.68

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C5H8N4O

DETAILS

Sigma Aldrich - CBR00420

Other Notes
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Legal Information
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