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

C16H13ClF4N4O2 — CID 171806548

IUPAC8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(C)c1nn2c(=O)[nH]c(OCC(F)F)nc2c1-c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C16H13ClF4N4O2/c1-6(2)13-11(7-3-8(17)12(21)9(18)4-7)14-22-15(27-5-10(19)20)23-16(26)25(14)24-13/h3-4,6,10H,5H2,1-2H3,(H,22,23,26)
InChIKeyPULZDBRVUZTZGT-UHFFFAOYSA-N
MW404.75 g/mol
LogP3.78
Rot. Bonds5

About 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

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 (PubChem CID 171806548) has the molecular formula C16H13ClF4N4O2 and a molecular weight of 404.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806548
Molecular FormulaC16H13ClF4N4O2
Molecular Weight404.75 g/mol
Exact Mass404.07
IUPAC Name8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(C)c1nn2c(=O)[nH]c(OCC(F)F)nc2c1-c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C16H13ClF4N4O2/c1-6(2)13-11(7-3-8(17)12(21)9(18)4-7)14-22-15(27-5-10(19)20)23-16(26)25(14)24-13/h3-4,6,10H,5H2,1-2H3,(H,22,23,26)
InChIKeyPULZDBRVUZTZGT-UHFFFAOYSA-N
XLogP3.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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)-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-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806572
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
7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806627
8-(3-chloro-4,5-difluorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nn2c(=O)[nH]c(OCC(F)F)nc2c1-c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is PULZDBRVUZTZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O2/c1-6(2)13-11(7-3-8(17)12(21)9(18)4-7)14-22-15(27-5-10(19)20)23-16(26)25(14)24-13/h3-4,6,10H,5H2,1-2H3,(H,22,23,26).
What are the key properties of 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?
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 has a molecular weight of 404.75 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171806548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).