3-amino-1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283653
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(n(nc(c1)N)C(CC)C)C(=O)O
• Canonical SMILES: CC(n1nc(cc1C(=O)O)N)CC
• InChI: InChI=1S/C8H13N3O2/c1-3-5(2)11-6(8(12)13)4-7(9)10-11/h4-5H,3H2,1-2H3,(H2,9,10)(H,12,13)
• InChIKey: QWNVTJFRSCGFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-amino-2-(sec-butyl)pyrazole-3-carboxylic acid
• Synonyms: 3-amino-1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805286
• PubChem SID: 180669184
• PubChem CID: 19619947

CALCULATED PROPERTIES

• Acid pKa: 4.0495615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46198705
• LogD (pH = 7.4): -2.1137378
• Log P: 0.90245354
• Molar Refractivity: 60.8004 cm^3
• Polarizability: 17.952446 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%