2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C42H39ClF8N10O4 — CID 159068989

About 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 159068989) has the molecular formula C42H39ClF8N10O4 and a molecular weight of 935.28 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

• Compound Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
• PubChem CID: 159068989
• Molecular Formula: C42H39ClF8N10O4
• Molecular Weight: 935.28 g/mol
• Exact Mass: 934.27
• IUPAC Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
• SMILES: FC(F)(F)c1n[nH]c2c1COCC2.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C21H19F4N5O2.C14H13ClFN3O.C7H7F3N2O/c22-13-3-5-14(6-4-13)30-17-2-1-8-28(18(17)10-26-30)19(31)11-29-16-7-9-32-12-15(16)20(27-29)21(23,24)25;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;8-7(9,10)6-4-3-13-2-1-5(4)11-12-6/h3-6,10H,1-2,7-9,11-12H2;3-6,9H,1-2,7-8H2;1-3H2,(H,11,12)
• InChIKey: JZKHEPFMAJASDF-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.28
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?

The IUPAC name of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 159068989) is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

What is the SMILES notation for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?

The canonical SMILES for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is FC(F)(F)c1n[nH]c2c1COCC2.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?

The InChIKey is JZKHEPFMAJASDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2.C14H13ClFN3O.C7H7F3N2O/c22-13-3-5-14(6-4-13)30-17-2-1-8-28(18(17)10-26-30)19(31)11-29-16-7-9-32-12-15(16)20(27-29)21(23,24)25;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;8-7(9,10)6-4-3-13-2-1-5(4)11-12-6/h3-6,10H,1-2,7-9,11-12H2;3-6,9H,1-2,7-8H2;1-3H2,(H,11,12).

What are the key properties of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 935.28 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanone;3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 159068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).