2-[4-(3-hydroxypropyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 283747
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1(ncc(c1)CCCO)CC(=O)O
• Canonical SMILES: OCCCc1cnn(c1)CC(=O)O
• InChI: InChI=1S/C8H12N2O3/c11-3-1-2-7-4-9-10(5-7)6-8(12)13/h4-5,11H,1-3,6H2,(H,12,13)
• InChIKey: GWPJEZBRTNLRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-hydroxypropyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(3-hydroxypropyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-(3-hydroxypropyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09834163
• PubChem SID: 180669278
• PubChem CID: 25248089

CALCULATED PROPERTIES

• Acid pKa: 3.7818403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8882139
• LogD (pH = 7.4): -3.4317389
• Log P: -0.25891557
• Molar Refractivity: 57.2179 cm^3
• Polarizability: 17.492777 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.799

Product Information

• Purity: 95%