ethyl 5-[(4-methoxyphenyl)amino]-1-methyl-1H-pyrazol-3-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 82266
• Molecular Formular: C15H22N3O4PS
• Molecular Mass: 371.391641
• Monoisotopic Mass: 371.10686383
• SMILES: n1c(cc(n1C)Nc1ccc(cc1)OC)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nn(c(c1)Nc1ccc(cc1)OC)C)OCC
• InChI: InChI=1S/C15H22N3O4PS/c1-5-20-23(24,21-6-2)22-15-11-14(18(3)17-15)16-12-7-9-13(19-4)10-8-12/h7-11,16H,5-6H2,1-4H3
• InChIKey: RTTXXJWYTMNLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(4-methoxyphenyl)amino]-1-methyl-1H-pyrazol-3-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: ethyl 5-[(4-methoxyphenyl)amino]-1-methylpyrazol-3-yl ethoxy(sulfanylidene)phosphonite
• Synonyms: O,O-diethyl O-[5-(4-methoxyanilino)-1-methyl-1H-pyrazol-3-yl] phosphothioate

Database IDs

• MDL Number: MFCD02180333
• PubChem SID: 162069385
• PubChem CID: 2778301

CALCULATED PROPERTIES

• Acid pKa: 19.726463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.769071
• LogD (pH = 7.4): 3.7690852
• Log P: 3.7690854
• Molar Refractivity: 108.7841 cm^3
• Polarizability: 38.283714 Å^3
• Polar Surface Area: 66.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true