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

• ChemBase ID: 82267
• Molecular Formular: C15H21ClN3O3PS
• Molecular Mass: 389.837301
• Monoisotopic Mass: 389.07297686
• SMILES: n1c(cc(n1C)Nc1cc(c(cc1)C)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nn(c(c1)Nc1ccc(c(c1)Cl)C)C)OCC
• InChI: InChI=1S/C15H21ClN3O3PS/c1-5-20-23(24,21-6-2)22-15-10-14(19(4)18-15)17-12-8-7-11(3)13(16)9-12/h7-10,17H,5-6H2,1-4H3
• InChIKey: PLECEEWGAUCPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180334
• PubChem SID: 162069386
• PubChem CID: 2778302

CALCULATED PROPERTIES

• Acid pKa: 18.770746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0442085
• LogD (pH = 7.4): 5.0442224
• Log P: 5.044223
• Molar Refractivity: 112.1669 cm^3
• Polarizability: 39.407997 Å^3
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false