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

• ChemBase ID: 257445
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(c(nn(c1)CCO)C(C)C)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C9H14N2O3/c1-6(2)8-7(9(13)14)5-11(10-8)3-4-12/h5-6,12H,3-4H2,1-2H3,(H,13,14)
• InChIKey: QGAGCAGHWLJGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-3-isopropyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505437
• PubChem SID: 164313355
• PubChem CID: 39870078

CALCULATED PROPERTIES

• Acid pKa: 3.2586563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5353323
• LogD (pH = 7.4): -2.702192
• Log P: 0.5415423
• Molar Refractivity: 62.3028 cm^3
• Polarizability: 19.220009 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%