8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C14H8ClF5N4O2 — CID 171806572

IUPAC8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C(F)F)nn12
InChIInChI=1S/C14H8ClF5N4O2/c15-7-3-1-6(2-4-7)8-9(10(16)17)23-24-11(8)21-12(22-13(24)25)26-5-14(18,19)20/h1-4,10H,5H2,(H,21,22,25)
InChIKeyAWOYZZWJBBFNIB-UHFFFAOYSA-N
MW394.69 g/mol
LogP3.62
Rot. Bonds4

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

8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806572) has the molecular formula C14H8ClF5N4O2 and a molecular weight of 394.69 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806572
Molecular FormulaC14H8ClF5N4O2
Molecular Weight394.69 g/mol
Exact Mass394.03
IUPAC Name8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C(F)F)nn12
InChIInChI=1S/C14H8ClF5N4O2/c15-7-3-1-6(2-4-7)8-9(10(16)17)23-24-11(8)21-12(22-13(24)25)26-5-14(18,19)20/h1-4,10H,5H2,(H,21,22,25)
InChIKeyAWOYZZWJBBFNIB-UHFFFAOYSA-N
XLogP3.62
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chlorophenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135512734
1-[5-Amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]ethanone
CID 145990918
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806548
8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806568
8-(4-chloro-3-fluorophenyl)-2-(2,2-difluoroethoxy)-7-ethyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806570
8-(3-chloro-4-fluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806598
8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806600
8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806612
2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806616

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806572) is 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C(F)F)nn12.
What is the InChIKey of 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is AWOYZZWJBBFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5N4O2/c15-7-3-1-6(2-4-7)8-9(10(16)17)23-24-11(8)21-12(22-13(24)25)26-5-14(18,19)20/h1-4,10H,5H2,(H,21,22,25).
What are the key properties of 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 394.69 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).