2-chloro-3-[3-(dimethyl-1,3-oxazol-5-yl)-1H-pyrazole-1-carbonyl]pyridine

• ChemBase ID: 85977
• Molecular Formular: C14H11ClN4O2
• Molecular Mass: 302.71574
• Monoisotopic Mass: 302.05705329
• SMILES: n1(nc(c2c(nc(o2)C)C)cc1)C(=O)c1c(nccc1)Cl
• Canonical SMILES: Cc1nc(c(o1)c1ccn(n1)C(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C14H11ClN4O2/c1-8-12(21-9(2)17-8)11-5-7-19(18-11)14(20)10-4-3-6-16-13(10)15/h3-7H,1-2H3
• InChIKey: PMNASZFLKMMKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[3-(dimethyl-1,3-oxazol-5-yl)-1H-pyrazole-1-carbonyl]pyridine
• IUPAC Traditional name: 2-chloro-3-[3-(dimethyl-1,3-oxazol-5-yl)pyrazole-1-carbonyl]pyridine
• Synonyms: (2-Chloropyridin-3-yl)[3-(2,4-dimethyl-1,3-oxazol-5-yl)-1H-pyrazol-1-yl]methanone

Database IDs

• MDL Number: MFCD01934458
• PubChem SID: 162073093
• PubChem CID: 2796996

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2073603
• LogD (pH = 7.4): 1.2073658
• Log P: 1.2073659
• Molar Refractivity: 77.7787 cm^3
• Polarizability: 30.159283 Å^3
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true