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

C17H14ClF3N6O — CID 90408747

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1Cc2c(nnn2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H14ClF3N6O/c1-9-7-13-12(23-25-27(13)14-5-6-22-24-14)8-26(9)16(28)10-3-2-4-11(15(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,24)
InChIKeyONXCBAMKIXZYAD-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.25
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90408747) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-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]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90408747
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1Cc2c(nnn2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H14ClF3N6O/c1-9-7-13-12(23-25-27(13)14-5-6-22-24-14)8-26(9)16(28)10-3-2-4-11(15(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,24)
InChIKeyONXCBAMKIXZYAD-UHFFFAOYSA-N
XLogP3.25
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 90455889
CID 90455889
CID 90456171
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CID 59186843
CID 66599291
CID 66599291
CID 67970436
CID 67970436
CID 86270816
CID 86270816
CID 86270817
CID 86270817
CID 86271304
CID 86271304
CID 86271662
CID 86271662
CID 90408836
CID 90408836

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-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]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90408747) is [2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-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]-[6-methyl-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]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is CC1Cc2c(nnn2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is ONXCBAMKIXZYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-9-7-13-12(23-25-27(13)14-5-6-22-24-14)8-26(9)16(28)10-3-2-4-11(15(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,24).
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 410.79 g/mol, XLogP of 3.25, 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]-[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90408747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).