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

• ChemBase ID: 257470
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: c1(c(nn(c1)CCO)CC)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1)C(=O)O)CC
• InChI: InChI=1S/C8H12N2O3/c1-2-7-6(8(12)13)5-10(9-7)3-4-11/h5,11H,2-4H2,1H3,(H,12,13)
• InChIKey: QXSXJSUFIDNORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505446
• PubChem SID: 164313380
• PubChem CID: 39870092

CALCULATED PROPERTIES

• Acid pKa: 3.2760313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0757015
• LogD (pH = 7.4): -3.244673
• Log P: -0.038585614
• Molar Refractivity: 57.7283 cm^3
• Polarizability: 17.399158 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.392

Product Information

• Purity: 95%