[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C16H12ClF3N6O — CID 86271304

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccn[nH]2)C1
InChIInChI=1S/C16H12ClF3N6O/c17-14-9(2-1-3-10(14)16(18,19)20)15(27)25-7-5-12-11(8-25)22-24-26(12)13-4-6-21-23-13/h1-4,6H,5,7-8H2,(H,21,23)
InChIKeyOSJYTJGHUZGGHR-UHFFFAOYSA-N
MW396.76 g/mol
LogP2.86
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 86271304) has the molecular formula C16H12ClF3N6O and a molecular weight of 396.76 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID86271304
Molecular FormulaC16H12ClF3N6O
Molecular Weight396.76 g/mol
Exact Mass396.07
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccn[nH]2)C1
InChIInChI=1S/C16H12ClF3N6O/c17-14-9(2-1-3-10(14)16(18,19)20)15(27)25-7-5-12-11(8-25)22-24-26(12)13-4-6-21-23-13/h1-4,6H,5,7-8H2,(H,21,23)
InChIKeyOSJYTJGHUZGGHR-UHFFFAOYSA-N
XLogP2.86
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 86271206
US10112937, Example 404
CID 90455889
US10112937, Example 406
CID 90456171
2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186843
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599291
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67970436
[2-fluoro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86270816
(2,3-dichlorophenyl)-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86270817
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86271662
[2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408747
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408836

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 86271304) is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccn[nH]2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is OSJYTJGHUZGGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O/c17-14-9(2-1-3-10(14)16(18,19)20)15(27)25-7-5-12-11(8-25)22-24-26(12)13-4-6-21-23-13/h1-4,6H,5,7-8H2,(H,21,23).
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 396.76 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 86271304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).