4-amino-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 171766
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(c(c([nH]n1)C(=O)O)N)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1N)C(=O)O)C
• InChI: InChI=1S/C8H13N3O2/c1-4(2)3-5-6(9)7(8(12)13)11-10-5/h4H,3,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: LCZNVFNEAVOWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-amino-5-(2-methylpropyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-Amino-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic Acid; 5-(2-Isobutyl)-4-amino-1H-pyrazole-3-carboxylic Acid

Database IDs

• CAS Number: 1093415-88-3
• PubChem SID: 164227676
• PubChem CID: 22277445

CALCULATED PROPERTIES

• Acid pKa: 4.288659
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.003032844
• LogD (pH = 7.4): -1.7326443
• Log P: 1.2395817
• Molar Refractivity: 49.9475 cm^3
• Polarizability: 17.961243 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - I780615

An intermediate in the synthesis of Sildenafil citrate impurity (I780620).