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

C17H10F8N4O2 — CID 171806653

IUPAC7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3cc(F)c(F)c(F)c3)c(C3CC(F)(F)C3)nn12
InChIInChI=1S/C17H10F8N4O2/c18-8-1-6(2-9(19)11(8)20)10-12(7-3-16(21,22)4-7)28-29-13(10)26-14(27-15(29)30)31-5-17(23,24)25/h1-2,7H,3-5H2,(H,26,27,30)
InChIKeyHISXKORCGAXZEH-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.96
Rot. Bonds4

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

7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806653) has the molecular formula C17H10F8N4O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806653
Molecular FormulaC17H10F8N4O2
Molecular Weight454.28 g/mol
Exact Mass454.07
IUPAC Name7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3cc(F)c(F)c(F)c3)c(C3CC(F)(F)C3)nn12
InChIInChI=1S/C17H10F8N4O2/c18-8-1-6(2-9(19)11(8)20)10-12(7-3-16(21,22)4-7)28-29-13(10)26-14(27-15(29)30)31-5-17(23,24)25/h1-2,7H,3-5H2,(H,26,27,30)
InChIKeyHISXKORCGAXZEH-UHFFFAOYSA-N
XLogP3.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.96
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

7-methyl-8-phenyl-2,2-bis(trifluoromethyl)-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 1242571
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
2-Butyl-7-(4-fluorophenyl)-pyrazolo[1,5-a][1,3,5]-triazin-4(1H)-one
CID 136134131
2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
CID 169169356
(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
CID 169169471
5-amino-4-cyclobutyl-N-(3,3-difluorocyclobutyl)-3-(4-fluorophenyl)pyrazole-1-carboxamide
CID 169169500
(3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
CID 169169542
(3-fluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
CID 169169549
2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
CID 169169625
(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169685
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169706
1-[4-Cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 169169784

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806653) is 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)(F)F)nc2c(-c3cc(F)c(F)c(F)c3)c(C3CC(F)(F)C3)nn12.
What is the InChIKey of 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HISXKORCGAXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F8N4O2/c18-8-1-6(2-9(19)11(8)20)10-12(7-3-16(21,22)4-7)28-29-13(10)26-14(27-15(29)30)31-5-17(23,24)25/h1-2,7H,3-5H2,(H,26,27,30).
What are the key properties of 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 454.28 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).