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

• ChemBase ID: 37943
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(c(cn(n1)C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(cc1N)C
• InChI: InChI=1S/C6H10N4O/c1-8-6(11)5-4(7)3-10(2)9-5/h3H,7H2,1-2H3,(H,8,11)
• InChIKey: UMHVAZMWVVGRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001500-41-9
• MDL Number: MFCD04969452
• PubChem SID: 161001250
• PubChem CID: 7017548

CALCULATED PROPERTIES

• Acid pKa: 13.695648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.317654
• LogD (pH = 7.4): -0.3176536
• Log P: -0.3176534
• Molar Refractivity: 53.2649 cm^3
• Polarizability: 14.789354 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H10N4O

DETAILS

Sigma Aldrich - CBR00109

Other Notes
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Legal Information
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