1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H19F4N3O — CID 71533025

IUPAC1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19F4N3O/c1-14(30)28-10-9-20-19(13-28)21(16-5-7-18(23)8-6-16)27-29(20)12-15-3-2-4-17(11-15)22(24,25)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyWGOJODYGSPRHLY-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.66
Rot. Bonds3

About 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533025) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533025
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19F4N3O/c1-14(30)28-10-9-20-19(13-28)21(16-5-7-18(23)8-6-16)27-29(20)12-15-3-2-4-17(11-15)22(24,25)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyWGOJODYGSPRHLY-UHFFFAOYSA-N
XLogP4.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533025) is 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is WGOJODYGSPRHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c1-14(30)28-10-9-20-19(13-28)21(16-5-7-18(23)8-6-16)27-29(20)12-15-3-2-4-17(11-15)22(24,25)26/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 417.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).