3-(1-methyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 30626
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1n(cc(c1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: ZTSFRVGFCBTSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)propanoic acid
• Synonyms: 3-(1-methyl-1H-pyrazol-4-yl)propanoic acid; 3-(1-Methyl-1H-pyrazol-4-yl)-propionic acid

Database IDs

• CAS Number: 796845-56-2
• MDL Number: MFCD04969921
• PubChem SID: 160993933
• PubChem CID: 7017681

CALCULATED PROPERTIES

• Acid pKa: 4.0672374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9701325
• LogD (pH = 7.4): -2.641044
• Log P: 0.48342282
• Molar Refractivity: 50.87 cm^3
• Polarizability: 14.98734 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%