5-methyl-2-phenyl-2,5-dihydro-1H-pyrazol-3-yl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79146
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: N1(c2ccccc2)C(=CC(N1)C)OC(=O)c1cccnc1Cl
• Canonical SMILES: CC1NN(C(=C1)OC(=O)c1cccnc1Cl)c1ccccc1
• InChI: InChI=1S/C16H14ClN3O2/c1-11-10-14(20(19-11)12-6-3-2-4-7-12)22-16(21)13-8-5-9-18-15(13)17/h2-11,19H,1H3
• InChIKey: UMVLRAYTBTZXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-2,5-dihydro-1H-pyrazol-3-yl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 5-methyl-2-phenyl-1,5-dihydropyrazol-3-yl 2-chloropyridine-3-carboxylate
• Synonyms: 5-methyl-2-phenyl-2,5-dihydro-1H-pyrazol-3-yl 2-chloronicotinate

Database IDs

• MDL Number: MFCD01312111
• PubChem SID: 162043909
• PubChem CID: 2774748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5789673
• LogD (pH = 7.4): 4.0208964
• Log P: 4.0308027
• Molar Refractivity: 116.0051 cm^3
• Polarizability: 32.519 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true