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

C18H14ClF5N4O3 — CID 171806637

IUPAC8-(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
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3cc(F)c(F)c(Cl)c3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H14ClF5N4O3/c19-9-5-8(6-10(20)13(9)21)12-14(11-3-1-2-4-30-11)27-28-15(12)25-16(26-17(28)29)31-7-18(22,23)24/h5-6,11H,1-4,7H2,(H,25,26,29)
InChIKeyPYYABIVBOMKYQY-UHFFFAOYSA-N
MW464.78 g/mol
LogP4.20
Rot. Bonds4

About 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

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 (PubChem CID 171806637) has the molecular formula C18H14ClF5N4O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID171806637
Molecular FormulaC18H14ClF5N4O3
Molecular Weight464.78 g/mol
Exact Mass464.07
IUPAC Name8-(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
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3cc(F)c(F)c(Cl)c3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H14ClF5N4O3/c19-9-5-8(6-10(20)13(9)21)12-14(11-3-1-2-4-30-11)27-28-15(12)25-16(26-17(28)29)31-7-18(22,23)24/h5-6,11H,1-4,7H2,(H,25,26,29)
InChIKeyPYYABIVBOMKYQY-UHFFFAOYSA-N
XLogP4.20
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
8-(4-chlorophenyl)-2-(2,2-difluoroethylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806567
8-(4-chloro-3,5-difluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806583
2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806586
2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806601
8-(4-fluorophenyl)-2-(2-fluoroprop-2-enylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806634
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806673
8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806704
7-(1-phenylmethoxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806708
2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(OCC(F)(F)F)nc2c(-c3cc(F)c(F)c(Cl)c3)c(C3CCCCO3)nn12.
What is the InChIKey of 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?
The InChIKey is PYYABIVBOMKYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N4O3/c19-9-5-8(6-10(20)13(9)21)12-14(11-3-1-2-4-30-11)27-28-15(12)25-16(26-17(28)29)31-7-18(22,23)24/h5-6,11H,1-4,7H2,(H,25,26,29).
What are the key properties of 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?
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 has a molecular weight of 464.78 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171806637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).