5-ethyl-1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 71801
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(c(cc(n1)C(=O)O)CC)C
• Canonical SMILES: CCc1cc(nn1C)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-3-5-4-6(7(10)11)8-9(5)2/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: UXDZNQXVCFIDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-methylpyrazole-3-carboxylic acid
• Synonyms: 5-Ethyl-1-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 165744-15-0
• MDL Number: MFCD04115075
• PubChem SID: 162103927
• PubChem CID: 19967594

CALCULATED PROPERTIES

• Acid pKa: 3.1757197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.13612
• LogD (pH = 7.4): -2.2834702
• Log P: 1.1666229
• Molar Refractivity: 51.5193 cm^3
• Polarizability: 14.902189 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.059

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%