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

C23H13ClF4N4O2 — CID 73335318

IUPAC4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H13ClF4N4O2/c24-17-8-13(1-2-18(17)26)32-20(11-5-12(25)7-14(6-11)34-23(27)28)9-19(31-32)21-16-10-30-22(33)15(16)3-4-29-21/h1-9,23H,10H2,(H,30,33)
InChIKeyZMGUIEDOIVUAHY-UHFFFAOYSA-N
MW488.83 g/mol
LogP5.38
Rot. Bonds5

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

4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 73335318) has the molecular formula C23H13ClF4N4O2 and a molecular weight of 488.83 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
PubChem CID73335318
Molecular FormulaC23H13ClF4N4O2
Molecular Weight488.83 g/mol
Exact Mass488.07
IUPAC Name4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H13ClF4N4O2/c24-17-8-13(1-2-18(17)26)32-20(11-5-12(25)7-14(6-11)34-23(27)28)9-19(31-32)21-16-10-30-22(33)15(16)3-4-29-21/h1-9,23H,10H2,(H,30,33)
InChIKeyZMGUIEDOIVUAHY-UHFFFAOYSA-N
XLogP5.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.83
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 73335318) is 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]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-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is O=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ZMGUIEDOIVUAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N4O2/c24-17-8-13(1-2-18(17)26)32-20(11-5-12(25)7-14(6-11)34-23(27)28)9-19(31-32)21-16-10-30-22(33)15(16)3-4-29-21/h1-9,23H,10H2,(H,30,33).
What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
4-[1-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 488.83 g/mol, XLogP of 5.38, 5 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-(difluoromethoxy)-5-fluorophenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 73335318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).