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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole

C36H31ClF8N10O2 — CID 162184665

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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole (PubChem CID 162184665) has the molecular formula C36H31ClF8N10O2 and a molecular weight of 823.15 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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole
• PubChem CID: 162184665
• Molecular Formula: C36H31ClF8N10O2
• Molecular Weight: 823.15 g/mol
• Exact Mass: 822.22
• 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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole
• SMILES: FC(F)(F)c1cn[nH]c1.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(Cn1cc(C(F)(F)F)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C18H15F4N5O.C14H13ClFN3O.C4H3F3N2/c19-13-3-5-14(6-4-13)27-15-2-1-7-26(16(15)9-24-27)17(28)11-25-10-12(8-23-25)18(20,21)22;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;5-4(6,7)3-1-8-9-2-3/h3-6,8-10H,1-2,7,11H2;3-6,9H,1-2,7-8H2;1-2H,(H,8,9)
• InChIKey: ZPMRLAHVEFYJPF-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.15
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole (CID 162184665) 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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cn[nH]c1.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(Cn1cc(C(F)(F)F)cn1)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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole?

The InChIKey is ZPMRLAHVEFYJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O.C14H13ClFN3O.C4H3F3N2/c19-13-3-5-14(6-4-13)27-15-2-1-7-26(16(15)9-24-27)17(28)11-25-10-12(8-23-25)18(20,21)22;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;5-4(6,7)3-1-8-9-2-3/h3-6,8-10H,1-2,7,11H2;3-6,9H,1-2,7-8H2;1-2H,(H,8,9).

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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 823.15 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 162184665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).