ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 50754
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(nn(c1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-10(3)9-6(7)2/h5H,4H2,1-3H3
• InChIKey: UEOAHNKIDQAFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,3-dimethylpyrazole-4-carboxylate
• Synonyms: Ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 85290-76-2
• MDL Number: MFCD00233458
• PubChem SID: 162055517
• PubChem CID: 10313289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8926661
• LogD (pH = 7.4): 0.89275974
• Log P: 0.89276093
• Molar Refractivity: 56.3268 cm^3
• Polarizability: 16.963884 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 59 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%