ethyl 5-amino-1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 245181
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1nccs1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nccs1
• InChI: InChI=1S/C9H10N4O2S/c1-2-15-8(14)6-5-12-13(7(6)10)9-11-3-4-16-9/h3-5H,2,10H2,1H3
• InChIKey: REXGBNCZFZQRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD22741308
• PubChem SID: 164301091
• PubChem CID: 14051868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6726422
• LogD (pH = 7.4): 1.6727556
• Log P: 1.672757
• Molar Refractivity: 59.829 cm^3
• Polarizability: 22.057446 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%