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

• ChemBase ID: 797929
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: n1(ncc(c1N)C(=O)O)CCO
• Canonical SMILES: OCCn1ncc(c1N)C(=O)O
• InChI: InChI=1S/C6H9N3O3/c7-5-4(6(11)12)3-8-9(5)1-2-10/h3,10H,1-2,7H2,(H,11,12)
• InChIKey: MNYCPVYUUASZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(2-hydroxyethyl)pyrazole-4-carboxylic acid
• Synonyms: 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 58046-50-7

CALCULATED PROPERTIES

• Acid pKa: 4.149476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.123153
• LogD (pH = 7.4): -3.8113134
• Log P: -0.8466636
• Molar Refractivity: 52.4636 cm^3
• Polarizability: 15.015616 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%