4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one

C25H15ClF2N4O — CID 144572869

IUPAC4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cccc2-c1cc(-c2cc(F)cc(Cl)c2)n(-c2ccc(F)c(C3C=N3)c2)n1
InChIInChI=1S/C25H15ClF2N4O/c26-14-6-13(7-15(27)8-14)24-10-22(17-2-1-3-18-20(17)11-30-25(18)33)31-32(24)16-4-5-21(28)19(9-16)23-12-29-23/h1-10,12,23H,11H2,(H,30,33)
InChIKeyWXZFRIKNSPPHIC-UHFFFAOYSA-N
MW460.87 g/mol
LogP5.51
Rot. Bonds4

About 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one

4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 144572869) has the molecular formula C25H15ClF2N4O and a molecular weight of 460.87 g/mol. Its IUPAC name is 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID144572869
Molecular FormulaC25H15ClF2N4O
Molecular Weight460.87 g/mol
Exact Mass460.09
IUPAC Name4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cccc2-c1cc(-c2cc(F)cc(Cl)c2)n(-c2ccc(F)c(C3C=N3)c2)n1
InChIInChI=1S/C25H15ClF2N4O/c26-14-6-13(7-15(27)8-14)24-10-22(17-2-1-3-18-20(17)11-30-25(18)33)31-32(24)16-4-5-21(28)19(9-16)23-12-29-23/h1-10,12,23H,11H2,(H,30,33)
InChIKeyWXZFRIKNSPPHIC-UHFFFAOYSA-N
XLogP5.51
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 174823832
4-(4-chlorophenyl)-2,3-dihydroisoindol-1-one
CID 172769018
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174823427
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
CID 162593606
4-chloro-5-fluoro-2,3-dihydroisoindol-1-one
CID 130064723
1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole
CID 118244564
6-chloro-4-fluoro-2,3-dihydroisoindol-1-one
CID 130064719
3,5-bis(2-fluorophenyl)-1-(4-fluorophenyl)pyrazole
CID 19587295
1-[5-(3-chloro-5-fluorophenyl)-1-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610658
1-[1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 175269343
4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 175302446
1-(4-chlorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11372347

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one (CID 144572869) is 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2c1cccc2-c1cc(-c2cc(F)cc(Cl)c2)n(-c2ccc(F)c(C3C=N3)c2)n1.
What is the InChIKey of 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is WXZFRIKNSPPHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2N4O/c26-14-6-13(7-15(27)8-14)24-10-22(17-2-1-3-18-20(17)11-30-25(18)33)31-32(24)16-4-5-21(28)19(9-16)23-12-29-23/h1-10,12,23H,11H2,(H,30,33).
What are the key properties of 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one?
4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 460.87 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2H-azirin-2-yl)-4-fluorophenyl]-5-(3-chloro-5-fluorophenyl)pyrazol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 144572869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).