2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid

• ChemBase ID: 283540
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(n(nc(c1)C)C)CC(=O)O
• Canonical SMILES: Cn1nc(cc1CC(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-5-3-6(4-7(10)11)9(2)8-5/h3H,4H2,1-2H3,(H,10,11)
• InChIKey: VRKWDAAXELZWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid
• IUPAC Traditional name: (2,5-dimethylpyrazol-3-yl)acetic acid
• Synonyms: 2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD09991525
• PubChem SID: 180669071
• PubChem CID: 15321738

CALCULATED PROPERTIES

• Acid pKa: 4.045161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4592988
• LogD (pH = 7.4): -3.0907848
• Log P: -0.2051145
• Molar Refractivity: 50.738 cm^3
• Polarizability: 14.911296 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.202

Product Information

• Purity: 95%