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

• ChemBase ID: 257915
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(c(n(nc1)CCO)C(C)C)C(=O)O
• Canonical SMILES: OCCn1ncc(c1C(C)C)C(=O)O
• InChI: InChI=1S/C9H14N2O3/c1-6(2)8-7(9(13)14)5-10-11(8)3-4-12/h5-6,12H,3-4H2,1-2H3,(H,13,14)
• InChIKey: ISYCQMCZPBNBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-5-isopropyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11116727
• PubChem SID: 164313825
• PubChem CID: 28549010

CALCULATED PROPERTIES

• Acid pKa: 3.2601302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7888345
• LogD (pH = 7.4): -2.9834344
• Log P: 0.45564333
• Molar Refractivity: 62.6552 cm^3
• Polarizability: 19.221397 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%