2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H14F3N5O2 — CID 56596082

IUPAC2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCn2cccn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)28-15-5-2-13(3-6-15)14-4-7-16-23-26(17(27)25(16)12-14)11-10-24-9-1-8-22-24/h1-9,12H,10-11H2
InChIKeyVQMSMAKRFVGWKP-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.96
Rot. Bonds5

About 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 56596082) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID56596082
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCn2cccn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)28-15-5-2-13(3-6-15)14-4-7-16-23-26(17(27)25(16)12-14)11-10-24-9-1-8-22-24/h1-9,12H,10-11H2
InChIKeyVQMSMAKRFVGWKP-UHFFFAOYSA-N
XLogP2.96
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 56596082) is 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCn2cccn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.
What is the InChIKey of 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is VQMSMAKRFVGWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c19-18(20,21)28-15-5-2-13(3-6-15)14-4-7-16-23-26(17(27)25(16)12-14)11-10-24-9-1-8-22-24/h1-9,12H,10-11H2.
What are the key properties of 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 389.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 56596082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).