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

• ChemBase ID: 118515
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(c(n(nc1)CCO)CCC)C(=O)O
• Canonical SMILES: CCCc1n(CCO)ncc1C(=O)O
• InChI: InChI=1S/C9H14N2O3/c1-2-3-8-7(9(13)14)6-10-11(8)4-5-12/h6,12H,2-5H2,1H3,(H,13,14)
• InChIKey: JRXZGZBNTANNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-propylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-5-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11119224
• PubChem SID: 162103162
• PubChem CID: 29053771

CALCULATED PROPERTIES

• Acid pKa: 3.2659018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7055027
• LogD (pH = 7.4): -2.9030895
• Log P: 0.53523916
• Molar Refractivity: 62.7846 cm^3
• Polarizability: 19.22177 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.039
• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%; 95+%