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

• ChemBase ID: 86623
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(cc(n1)C)C(=O)OC)CC
• Canonical SMILES: COC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C8H12N2O2/c1-4-10-7(8(11)12-3)5-6(2)9-10/h5H,4H2,1-3H3
• InChIKey: QQCDTXYUOXYOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88398-73-6
• MDL Number: MFCD00173774
• PubChem SID: 162073739
• PubChem CID: 22167575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8127164
• LogD (pH = 7.4): 0.8127615
• Log P: 0.8127621
• Molar Refractivity: 56.2043 cm^3
• Polarizability: 16.965712 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Refractive Index: n20/D 1.485

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C8H12N2O2

DETAILS

Sigma Aldrich - 732680

Packaging
250 mg in glass bottle