5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 244343
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: c1(c(cnn1C(C)C)C(=O)N)N
• Canonical SMILES: CC(n1ncc(c1N)C(=O)N)C
• InChI: InChI=1S/C7H12N4O/c1-4(2)11-6(8)5(3-10-11)7(9)12/h3-4H,8H2,1-2H3,(H2,9,12)
• InChIKey: CVWQIYNNOPJHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-isopropylpyrazole-4-carboxamide
• Synonyms: 5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD03424118
• PubChem SID: 164300253
• PubChem CID: 1263609

CALCULATED PROPERTIES

• Acid pKa: 13.365371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.06487144
• LogD (pH = 7.4): -0.06450998
• Log P: -0.0645058
• Molar Refractivity: 57.1609 cm^3
• Polarizability: 16.607746 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.482

Product Information

• Purity: 95%