4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C23H12ClF5N4O2 — CID 73335117

About 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 73335117) has the molecular formula C23H12ClF5N4O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 73335117
• Molecular Formula: C23H12ClF5N4O2
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.06
• IUPAC Name: 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• SMILES: O=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C23H12ClF5N4O2/c24-17-8-13(1-2-18(17)26)33-20(11-5-12(25)7-14(6-11)35-23(27,28)29)9-19(32-33)21-16-10-31-22(34)15(16)3-4-30-21/h1-9H,10H2,(H,31,34)
• InChIKey: AUWAQGXYKLPUGL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 73335117) is 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is O=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1.

What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is AUWAQGXYKLPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N4O2/c24-17-8-13(1-2-18(17)26)33-20(11-5-12(25)7-14(6-11)35-23(27,28)29)9-19(32-33)21-16-10-31-22(34)15(16)3-4-30-21/h1-9H,10H2,(H,31,34).

What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 506.82 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 73335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).