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

• ChemBase ID: 143427
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: Cc1cc(n(n1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C7H10N2O2/c1-5-4-6(7(10)11-3)9(2)8-5/h4H,1-3H3
• InChIKey: KYQGPXFQWUSRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethylpyrazole-3-carboxylate
• Synonyms: 1,3-Dimethyl-1H-pyrazole-5-carboxylic acid methyl ester; Methyl 2,5-dimethyl-2H-pyrazole-3-carboxylate; Methyl 1,3-dimethyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 10250-59-6
• MDL Number: MFCD06204177
• PubChem SID: 162237647
• PubChem CID: 12218441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4559052
• LogD (pH = 7.4): 0.4559535
• Log P: 0.45595413
• Molar Refractivity: 51.4557 cm^3
• Polarizability: 15.137663 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 172.4 °F; 78 °C
• Density: 1.150 g/mL at 25 °C
• Refractive Index: n20/D 1.491

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 732664

Packaging
250 mg in glass bottle