methyl 3-ethyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 67521
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: [nH]1nc(cc1C(=O)OC)CC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C7H10N2O2/c1-3-5-4-6(9-8-5)7(10)11-2/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: BNHJTPCDNQDUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-ethyl-2H-pyrazole-3-carboxylate
• Synonyms: 3-Ethyl-5-pyrazolcarboxylic acid methyl ester; Methyl 3-ethyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 834869-10-2
• MDL Number: MFCD08236689
• PubChem SID: 162033256
• PubChem CID: 43428294

CALCULATED PROPERTIES

• Acid pKa: 8.981088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0326213
• LogD (pH = 7.4): 1.0218441
• Log P: 1.0328139
• Molar Refractivity: 40.8666 cm^3
• Polarizability: 15.213825 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%