1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257479
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(nn(c1)CCO)C)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O3/c1-5-6(7(11)12)4-9(8-5)2-3-10/h4,10H,2-3H2,1H3,(H,11,12)
• InChIKey: BCPCUUMDQYCQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505451
• PubChem SID: 164313389
• PubChem CID: 39870102

CALCULATED PROPERTIES

• Acid pKa: 3.296709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7736373
• LogD (pH = 7.4): -3.9446998
• Log P: -0.7824866
• Molar Refractivity: 53.1014 cm^3
• Polarizability: 15.582901 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.321

Product Information

• Purity: 95%