1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H18F3N3O — CID 71533187

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F3N3O/c1-13(28)26-9-8-20-18(12-26)21(14-2-5-16(22)6-3-14)25-27(20)11-15-4-7-17(23)10-19(15)24/h2-7,10H,8-9,11-12H2,1H3
InChIKeySXBREUKGBOKMCI-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.92
Rot. Bonds3

About 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533187) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533187
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F3N3O/c1-13(28)26-9-8-20-18(12-26)21(14-2-5-16(22)6-3-14)25-27(20)11-15-4-7-17(23)10-19(15)24/h2-7,10H,8-9,11-12H2,1H3
InChIKeySXBREUKGBOKMCI-UHFFFAOYSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645919
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645920
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645921
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645922
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645923
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645924
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645926
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645927
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645933
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645935

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533187) is 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is SXBREUKGBOKMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-13(28)26-9-8-20-18(12-26)21(14-2-5-16(22)6-3-14)25-27(20)11-15-4-7-17(23)10-19(15)24/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 385.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).