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

C21H17F4N3O2 — CID 73335727

IUPAC1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H17F4N3O2/c22-15-5-7-16(8-6-15)28-18-2-1-11-27(19(18)13-26-28)20(29)12-14-3-9-17(10-4-14)30-21(23,24)25/h3-10,13H,1-2,11-12H2
InChIKeyZUGFASJGUHJFIJ-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.43
Rot. Bonds4

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

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 73335727) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID73335727
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H17F4N3O2/c22-15-5-7-16(8-6-15)28-18-2-1-11-27(19(18)13-26-28)20(29)12-14-3-9-17(10-4-14)30-21(23,24)25/h3-10,13H,1-2,11-12H2
InChIKeyZUGFASJGUHJFIJ-UHFFFAOYSA-N
XLogP4.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 73335727) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZUGFASJGUHJFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c22-15-5-7-16(8-6-15)28-18-2-1-11-27(19(18)13-26-28)20(29)12-14-3-9-17(10-4-14)30-21(23,24)25/h3-10,13H,1-2,11-12H2.
What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 419.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 73335727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).