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

• ChemBase ID: 257446
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(n(nc1)CCO)C1CC1)C(=O)O
• Canonical SMILES: OCCn1ncc(c1C1CC1)C(=O)O
• InChI: InChI=1S/C9H12N2O3/c12-4-3-11-8(6-1-2-6)7(5-10-11)9(13)14/h5-6,12H,1-4H2,(H,13,14)
• InChIKey: SOIRIDQPHKUNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505438
• PubChem SID: 164313356
• PubChem CID: 29036357

CALCULATED PROPERTIES

• Acid pKa: 3.4479537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0642912
• LogD (pH = 7.4): -3.4024453
• Log P: -0.008082588
• Molar Refractivity: 60.853 cm^3
• Polarizability: 18.515768 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.677

Product Information

• Purity: 95%