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

C21H16ClF4N3O — CID 73336016

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1Cl)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H16ClF4N3O/c22-17-11-14(21(24,25)26)4-3-13(17)10-20(30)28-9-1-2-18-19(28)12-27-29(18)16-7-5-15(23)6-8-16/h3-8,11-12H,1-2,9-10H2
InChIKeyVYESTHOGRAMKMQ-UHFFFAOYSA-N
MW437.82 g/mol
LogP5.21
Rot. Bonds3

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 73336016) has the molecular formula C21H16ClF4N3O and a molecular weight of 437.82 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
PubChem CID73336016
Molecular FormulaC21H16ClF4N3O
Molecular Weight437.82 g/mol
Exact Mass437.09
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1Cl)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H16ClF4N3O/c22-17-11-14(21(24,25)26)4-3-13(17)10-20(30)28-9-1-2-18-19(28)12-27-29(18)16-7-5-15(23)6-8-16/h3-8,11-12H,1-2,9-10H2
InChIKeyVYESTHOGRAMKMQ-UHFFFAOYSA-N
XLogP5.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 137662068
(1-(2-chlorophenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)(2,6-difluorophenyl)methanone
CID 44426948
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285729
(3-chlorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 140268012
US11839663, Example 1
CID 156199314
(1-(2-chloro-4-fluorophenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)(2,6-difluorophenyl)methanone
CID 44426947
2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
CID 164618864
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 166636205
6-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-(4-fluorophenyl)-2-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine
CID 90409201
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-1-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 90409425
MAT-POS-f42f3716-7
CID 154873528
2-[3-(3,4-Dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 10962737

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 73336016) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1Cl)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The InChIKey is VYESTHOGRAMKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c22-17-11-14(21(24,25)26)4-3-13(17)10-20(30)28-9-1-2-18-19(28)12-27-29(18)16-7-5-15(23)6-8-16/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 437.82 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 73336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).