2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

C21H16ClF4N3O2 — CID 73335729

IUPAC2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(OC(F)(F)F)c1)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H16ClF4N3O2/c22-16-8-3-13(10-19(16)31-21(24,25)26)11-20(30)28-9-1-2-17-18(28)12-27-29(17)15-6-4-14(23)5-7-15/h3-8,10,12H,1-2,9,11H2
InChIKeyCIUADSGWASXPOP-UHFFFAOYSA-N
MW453.82 g/mol
LogP5.09
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 73335729) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
PubChem CID73335729
Molecular FormulaC21H16ClF4N3O2
Molecular Weight453.82 g/mol
Exact Mass453.09
IUPAC Name2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(OC(F)(F)F)c1)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H16ClF4N3O2/c22-16-8-3-13(10-19(16)31-21(24,25)26)11-20(30)28-9-1-2-17-18(28)12-27-29(17)15-6-4-14(23)5-7-15/h3-8,10,12H,1-2,9,11H2
InChIKeyCIUADSGWASXPOP-UHFFFAOYSA-N
XLogP5.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 73335729) is 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is O=C(Cc1ccc(Cl)c(OC(F)(F)F)c1)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The InChIKey is CIUADSGWASXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2/c22-16-8-3-13(10-19(16)31-21(24,25)26)11-20(30)28-9-1-2-17-18(28)12-27-29(17)15-6-4-14(23)5-7-15/h3-8,10,12H,1-2,9,11H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 453.82 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 73335729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).