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

• ChemBase ID: 70713
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1(nc(cc1Cl)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nn(c(c1)Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
• InChIKey: NZXVQPKDTOICGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1-methylpyrazole-3-carboxylate
• Synonyms: Ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1172229-72-9
• MDL Number: MFCD10699191
• PubChem SID: 162036426
• PubChem CID: 37818517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2662964
• LogD (pH = 7.4): 1.2662965
• Log P: 1.2662965
• Molar Refractivity: 56.1692 cm^3
• Polarizability: 17.197186 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%