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

C16H16ClFN4O2 — CID 171807134

IUPAC8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(C)c1nn2c(=O)[nH]c(OCCF)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClFN4O2/c1-9(2)13-12(10-3-5-11(17)6-4-10)14-19-15(24-8-7-18)20-16(23)22(14)21-13/h3-6,9H,7-8H2,1-2H3,(H,19,20,23)
InChIKeyFBJUASCHVGFYHE-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.21
Rot. Bonds5

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

8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807134) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807134
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(C)c1nn2c(=O)[nH]c(OCCF)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClFN4O2/c1-9(2)13-12(10-3-5-11(17)6-4-10)14-19-15(24-8-7-18)20-16(23)22(14)21-13/h3-6,9H,7-8H2,1-2H3,(H,19,20,23)
InChIKeyFBJUASCHVGFYHE-UHFFFAOYSA-N
XLogP3.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806632
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-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-(3-chloro-4-fluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806964
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
8-(3-chloro-5-fluorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806794
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-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807134) is 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC(C)c1nn2c(=O)[nH]c(OCCF)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is FBJUASCHVGFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-9(2)13-12(10-3-5-11(17)6-4-10)14-19-15(24-8-7-18)20-16(23)22(14)21-13/h3-6,9H,7-8H2,1-2H3,(H,19,20,23).
What are the key properties of 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 350.78 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).