2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 59035
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(cc(c(n1)C)CC(=O)O)C
• Canonical SMILES: Cc1nn(cc1CC(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-5-6(3-7(10)11)4-9(2)8-5/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: MOTZJMKCVVZYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (1,3-dimethylpyrazol-4-yl)acetic acid
• Synonyms: (1,3-Dimethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD15143077
• PubChem SID: 162063798
• PubChem CID: 49879438

CALCULATED PROPERTIES

• Acid pKa: 4.04036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3716743
• LogD (pH = 7.4): -3.006608
• Log P: -0.09587642
• Molar Refractivity: 50.8605 cm^3
• Polarizability: 14.910765 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false