2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine

• ChemBase ID: 4056
• Molecular Formular: C18H16FN3
• Molecular Mass: 293.3381432
• Monoisotopic Mass: 293.13282575
• SMILES: c1(c(nn2c1CCC2)c1cccc(n1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C
• InChI: InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
• InChIKey: NBDZLUOYAAVYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine
• Synonyms: 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole

Database IDs

• PubChem SID: 160967490; 46504872
• PubChem CID: 5287525

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7721193
• LogD (pH = 7.4): 3.7722065
• Log P: 3.7722077
• Molar Refractivity: 95.0829 cm^3
• Polarizability: 34.234604 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.37
• LOG S: -4.53
• Solubility (Water): 8.69e-03 g/l

DETAILS

DrugBank - DB04480

Drug information: experimental