ethyl 5-amino-1-(ethylcarbamothioyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 249471
• Molecular Formular: C9H14N4O2S
• Molecular Mass: 242.29806
• Monoisotopic Mass: 242.08374671
• SMILES: n1(c(c(cn1)C(=O)OCC)N)C(=S)NCC
• Canonical SMILES: CCNC(=S)n1ncc(c1N)C(=O)OCC
• InChI: InChI=1S/C9H14N4O2S/c1-3-11-9(16)13-7(10)6(5-12-13)8(14)15-4-2/h5H,3-4,10H2,1-2H3,(H,11,16)
• InChIKey: PXFQGBKUXITKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(ethylcarbamothioyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(ethylcarbamothioyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-[(ethylamino)carbonothioyl]-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 19375-62-3
• MDL Number: MFCD06655831
• PubChem SID: 164305381
• PubChem CID: 4962410

CALCULATED PROPERTIES

• Acid pKa: 15.396319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0046964
• LogD (pH = 7.4): 1.004697
• Log P: 1.004697
• Molar Refractivity: 66.0562 cm^3
• Polarizability: 24.665663 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%