8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H17ClF2N4O3 — CID 171806673

IUPAC8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H17ClF2N4O3/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-27-12)24-25-16(14)22-17(23-18(25)26)28-9-13(20)21/h4-7,12-13H,1-3,8-9H2,(H,22,23,26)
InChIKeyPRYAVJJJVVXHJN-UHFFFAOYSA-N
MW410.81 g/mol
LogP3.62
Rot. Bonds5

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

8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806673) has the molecular formula C18H17ClF2N4O3 and a molecular weight of 410.81 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806673
Molecular FormulaC18H17ClF2N4O3
Molecular Weight410.81 g/mol
Exact Mass410.10
IUPAC Name8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H17ClF2N4O3/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-27-12)24-25-16(14)22-17(23-18(25)26)28-9-13(20)21/h4-7,12-13H,1-3,8-9H2,(H,22,23,26)
InChIKeyPRYAVJJJVVXHJN-UHFFFAOYSA-N
XLogP3.62
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
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-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
2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806580
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
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
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-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806612

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806673) is 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12.
What is the InChIKey of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is PRYAVJJJVVXHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O3/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-27-12)24-25-16(14)22-17(23-18(25)26)28-9-13(20)21/h4-7,12-13H,1-3,8-9H2,(H,22,23,26).
What are the key properties of 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 410.81 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).