4-{[(5-chloro-2-methoxyphenyl)carbamothioyl]amino}-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 313246
• Molecular Formular: C14H16ClN5O2S
• Molecular Mass: 353.82714
• Monoisotopic Mass: 353.07132346
• SMILES: c1c(cc(c(c1)OC)NC(=S)Nc1c(nn(c1)CC)C(=O)N)Cl
• Canonical SMILES: COc1ccc(cc1NC(=S)Nc1cn(nc1C(=O)N)CC)Cl
• InChI: InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
• InChIKey: PCHRYHSDDPPZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-chloro-2-methoxyphenyl)carbamothioyl]amino}-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-{[(5-chloro-2-methoxyphenyl)carbamothioyl]amino}-1-ethylpyrazole-3-carboxamide
• Synonyms: FPH2 (BRD-9424)

Database IDs

• CAS Number: 957485-64-2

CALCULATED PROPERTIES

• Acid pKa: 8.694899
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1257932
• LogD (pH = 7.4): 3.105595
• Log P: 3.1260567
• Molar Refractivity: 107.6701 cm^3
• Polarizability: 35.150467 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base