ethyl 1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 22184
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1c(n(nc1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-6(2)9-10(7)3/h5H,4H2,1-3H3
• InChIKey: ZYSGPOXVDOROJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethylpyrazole-3-carboxylate
• Synonyms: Ethyl 1,3-dimethylpyrazole-5-carboxylate; Ethyl 1,3-dimethylpyrazole-5-carboxylate 95%; ethyl 1,3-dimethyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 5744-40-1
• MDL Number: MFCD00233452
• PubChem SID: 160985491
• PubChem CID: 138576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81271344
• LogD (pH = 7.4): 0.8127615
• Log P: 0.8127621
• Molar Refractivity: 56.2043 cm^3
• Polarizability: 16.96585 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%