ethyl 5-amino-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 278815
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: c1(c([nH]nc1SC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)[nH]nc1SC
• InChI: InChI=1S/C7H11N3O2S/c1-3-12-7(11)4-5(8)9-10-6(4)13-2/h3H2,1-2H3,(H3,8,9,10)
• InChIKey: BHMFBKSVLSRJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01108198
• PubChem SID: 164334725
• PubChem CID: 849740

CALCULATED PROPERTIES

• Acid pKa: 8.634989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7703323
• LogD (pH = 7.4): 1.746798
• Log P: 1.7707545
• Molar Refractivity: 53.5454 cm^3
• Polarizability: 19.516039 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%