ethyl 1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 92954
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1c(cc(n1C)c1cccs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C11H12N2O2S/c1-3-15-11(14)8-7-9(13(2)12-8)10-5-4-6-16-10/h4-7H,3H2,1-2H3
• InChIKey: KIYMTNJEKXVPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-(thiophen-2-yl)pyrazole-3-carboxylate
• Synonyms: ethyl 1-methyl-5-thien-2-yl-1H-pyrazole-3-carboxylate; Ethyl 1-methyl-5-thien-2-yl-1H-pyrazole-3-carboxylate 97%

Database IDs

• CAS Number: 868755-60-6
• MDL Number: MFCD08060536
• PubChem SID: 162079652
• PubChem CID: 7537650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2916155
• LogD (pH = 7.4): 2.2916157
• Log P: 2.2916157
• Molar Refractivity: 73.2669 cm^3
• Polarizability: 24.782696 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%