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

• ChemBase ID: 31780
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(nn(c(c1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(cc1C)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-3-9-5(2)4-6(8-9)7(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: DMGJEACTEOFQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50920-46-2
• MDL Number: MFCD08445953
• PubChem SID: 160995087
• PubChem CID: 16394827

CALCULATED PROPERTIES

• Acid pKa: 3.1762695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3014445
• LogD (pH = 7.4): -2.4491148
• Log P: 1.0009084
• Molar Refractivity: 51.7439 cm^3
• Polarizability: 14.90252 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-141 °C
• Hydrophobicity(logP): 1.059

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 732672

Packaging
250 mg in glass bottle