[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

C17H14ClF3N6O — CID 86271206

IUPAC[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
SMILESC[C@@H]1c2nnn(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H14ClF3N6O/c1-9-15-12(27(25-24-15)13-5-7-22-23-13)6-8-26(9)16(28)10-3-2-4-11(14(10)18)17(19,20)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyLFBDZVSZSDYETC-SECBINFHSA-N
MW410.79 g/mol
LogP3.42
Rot. Bonds2

About [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

[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 (PubChem CID 86271206) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID86271206
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name[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
SMILESC[C@@H]1c2nnn(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H14ClF3N6O/c1-9-15-12(27(25-24-15)13-5-7-22-23-13)6-8-26(9)16(28)10-3-2-4-11(14(10)18)17(19,20)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyLFBDZVSZSDYETC-SECBINFHSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1c2nnn(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [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?
The InChIKey is LFBDZVSZSDYETC-SECBINFHSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-9-15-12(27(25-24-15)13-5-7-22-23-13)6-8-26(9)16(28)10-3-2-4-11(14(10)18)17(19,20)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 410.79 g/mol, XLogP of 3.42, 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]-[(4R)-4-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 86271206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).