8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H12ClF2N5O2 — CID 171807100

IUPAC8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3ccc(Cl)cc3)c(-c3ccccn3)nn12
InChIInChI=1S/C18H12ClF2N5O2/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-22-12)25-26-16(14)23-17(24-18(26)27)28-9-13(20)21/h1-8,13H,9H2,(H,23,24,27)
InChIKeyBLHXQBNEAVGESU-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.44
Rot. Bonds5

About 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807100) has the molecular formula C18H12ClF2N5O2 and a molecular weight of 403.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807100
Molecular FormulaC18H12ClF2N5O2
Molecular Weight403.78 g/mol
Exact Mass403.06
IUPAC Name8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3ccc(Cl)cc3)c(-c3ccccn3)nn12
InChIInChI=1S/C18H12ClF2N5O2/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-22-12)25-26-16(14)23-17(24-18(26)27)28-9-13(20)21/h1-8,13H,9H2,(H,23,24,27)
InChIKeyBLHXQBNEAVGESU-UHFFFAOYSA-N
XLogP3.44
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806843
2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806898
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155
8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807134
8-(4-chlorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807166
8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
CID 171806953
8-(4-chlorophenyl)-2-(2-fluoroethoxy)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-7-carbonitrile
CID 171806884
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806632
8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806563
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806815
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807093

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807100) is 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)F)nc2c(-c3ccc(Cl)cc3)c(-c3ccccn3)nn12.
What is the InChIKey of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is BLHXQBNEAVGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-22-12)25-26-16(14)23-17(24-18(26)27)28-9-13(20)21/h1-8,13H,9H2,(H,23,24,27).
What are the key properties of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 403.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).