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

• ChemBase ID: 75990
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(c2cccs2)cc([nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-10(13)8-6-7(11-12-8)9-4-3-5-15-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: NTCRDZSJYGZRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121195-03-7
• MDL Number: MFCD00099767; MFCD07772880
• PubChem SID: 162040908
• PubChem CID: 2736478

CALCULATED PROPERTIES

• Acid pKa: 8.736657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1676939
• LogD (pH = 7.4): 2.148871
• Log P: 2.1679397
• Molar Refractivity: 58.0509 cm^3
• Polarizability: 23.023853 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%