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

C14H7ClF6N4O2 — CID 171806600

IUPAC8-(4-chloro-3-fluorophenyl)-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)c(F)c3)c(C(F)F)nn12
InChIInChI=1S/C14H7ClF6N4O2/c15-6-2-1-5(3-7(6)16)8-9(10(17)18)24-25-11(8)22-12(23-13(25)26)27-4-14(19,20)21/h1-3,10H,4H2,(H,22,23,26)
InChIKeyRRZOFDYDBNPFFL-UHFFFAOYSA-N
MW412.68 g/mol
LogP3.76
Rot. Bonds4

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

8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806600) has the molecular formula C14H7ClF6N4O2 and a molecular weight of 412.68 g/mol. Its IUPAC name is 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806600
Molecular FormulaC14H7ClF6N4O2
Molecular Weight412.68 g/mol
Exact Mass412.02
IUPAC Name8-(4-chloro-3-fluorophenyl)-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)c(F)c3)c(C(F)F)nn12
InChIInChI=1S/C14H7ClF6N4O2/c15-6-2-1-5(3-7(6)16)8-9(10(17)18)24-25-11(8)22-12(23-13(25)26)27-4-14(19,20)21/h1-3,10H,4H2,(H,22,23,26)
InChIKeyRRZOFDYDBNPFFL-UHFFFAOYSA-N
XLogP3.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 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) is 8-(4-chloro-3-fluorophenyl)-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-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chloro-3-fluorophenyl)-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)c(F)c3)c(C(F)F)nn12.
What is the InChIKey of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is RRZOFDYDBNPFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6N4O2/c15-6-2-1-5(3-7(6)16)8-9(10(17)18)24-25-11(8)22-12(23-13(25)26)27-4-14(19,20)21/h1-3,10H,4H2,(H,22,23,26).
What are the key properties of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 412.68 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).