trimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 24655
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c(nn(c1C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11)
• InChIKey: NOIOGQJFLIPRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: trimethylpyrazole-4-carboxylic acid
• Synonyms: 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1125-29-7
• MDL Number: MFCD00159648
• PubChem SID: 160987962
• PubChem CID: 736514

CALCULATED PROPERTIES

• Acid pKa: 2.005795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.04807
• LogD (pH = 7.4): -3.0813894
• Log P: -0.16655405
• Molar Refractivity: 51.9588 cm^3
• Polarizability: 14.822811 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.34

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%