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

• ChemBase ID: 61438
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nc(cc1C(=O)O)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-3-9-6(7(10)11)4-5(2)8-9/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: VFMGOJUUTAPPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid; 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid; 2-Ethyl-5-methyl-2H-pyrazole-3-carboxylic acid; 1-乙基-3-甲基-1H-吡唑-5-羧酸

Database IDs

• CAS Number: 50920-65-5
• MDL Number: MFCD00156147
• PubChem SID: 162027179; 24885664
• PubChem CID: 2743794

CALCULATED PROPERTIES

• Acid pKa: 3.3195918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7374833
• LogD (pH = 7.4): -2.963884
• Log P: 0.29111353
• Molar Refractivity: 51.4352 cm^3
• Polarizability: 14.897944 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-145 °C; 137-140°C; 143 - 145°C
• Hydrophobicity(logP): 1.162

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: UQ6407500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 681881

Packaging
1, 5 g in glass bottle