1-(hydroxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278294
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(nn(cc1)CO)C(=O)O
• Canonical SMILES: OCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C5H6N2O3/c8-3-7-2-1-4(6-7)5(9)10/h1-2,8H,3H2,(H,9,10)
• InChIKey: OGPOFIOGUMQLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(hydroxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(hydroxymethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04969814
• PubChem SID: 164334204
• PubChem CID: 7017625

CALCULATED PROPERTIES

• Acid pKa: 3.1683896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4429
• LogD (pH = 7.4): -3.5863912
• Log P: -0.13546196
• Molar Refractivity: 42.9474 cm^3
• Polarizability: 12.115513 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.494

Product Information

• Purity: 95%