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

C18H18ClF3N6O — CID 163684841

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1CC2=C(CN1C(=O)c1cccc(C(F)(F)F)c1Cl)NN(C)N2c1ccn[nH]1
InChIInChI=1S/C18H18ClF3N6O/c1-10-8-14-13(25-26(2)28(14)15-6-7-23-24-15)9-27(10)17(29)11-4-3-5-12(16(11)19)18(20,21)22/h3-7,10,25H,8-9H2,1-2H3,(H,23,24)
InChIKeyJNYKVVOOHBHTHI-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.40
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 163684841) has the molecular formula C18H18ClF3N6O and a molecular weight of 426.83 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID163684841
Molecular FormulaC18H18ClF3N6O
Molecular Weight426.83 g/mol
Exact Mass426.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1CC2=C(CN1C(=O)c1cccc(C(F)(F)F)c1Cl)NN(C)N2c1ccn[nH]1
InChIInChI=1S/C18H18ClF3N6O/c1-10-8-14-13(25-26(2)28(14)15-6-7-23-24-15)9-27(10)17(29)11-4-3-5-12(16(11)19)18(20,21)22/h3-7,10,25H,8-9H2,1-2H3,(H,23,24)
InChIKeyJNYKVVOOHBHTHI-UHFFFAOYSA-N
XLogP3.40
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone (CID 163684841) is [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone is CC1CC2=C(CN1C(=O)c1cccc(C(F)(F)F)c1Cl)NN(C)N2c1ccn[nH]1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is JNYKVVOOHBHTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O/c1-10-8-14-13(25-26(2)28(14)15-6-7-23-24-15)9-27(10)17(29)11-4-3-5-12(16(11)19)18(20,21)22/h3-7,10,25H,8-9H2,1-2H3,(H,23,24).
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 426.83 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 163684841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).