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

C17H15ClF2N4O4S — CID 171806704

IUPAC8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCS(=O)(=O)c1nc2c(-c3cc(F)c(Cl)c(F)c3)c(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C17H15ClF2N4O4S/c1-29(26,27)16-21-15-12(8-6-9(19)13(18)10(20)7-8)14(11-4-2-3-5-28-11)23-24(15)17(25)22-16/h6-7,11H,2-5H2,1H3,(H,21,22,25)
InChIKeyQWDRROYVMGDDHM-UHFFFAOYSA-N
MW444.85 g/mol
LogP2.66
Rot. Bonds3

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

8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806704) has the molecular formula C17H15ClF2N4O4S and a molecular weight of 444.85 g/mol. Its IUPAC name is 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806704
Molecular FormulaC17H15ClF2N4O4S
Molecular Weight444.85 g/mol
Exact Mass444.05
IUPAC Name8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCS(=O)(=O)c1nc2c(-c3cc(F)c(Cl)c(F)c3)c(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C17H15ClF2N4O4S/c1-29(26,27)16-21-15-12(8-6-9(19)13(18)10(20)7-8)14(11-4-2-3-5-28-11)23-24(15)17(25)22-16/h6-7,11H,2-5H2,1H3,(H,21,22,25)
InChIKeyQWDRROYVMGDDHM-UHFFFAOYSA-N
XLogP2.66
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-fluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806635
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
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-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806720
8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806722

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 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) is 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CS(=O)(=O)c1nc2c(-c3cc(F)c(Cl)c(F)c3)c(C3CCCCO3)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is QWDRROYVMGDDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O4S/c1-29(26,27)16-21-15-12(8-6-9(19)13(18)10(20)7-8)14(11-4-2-3-5-28-11)23-24(15)17(25)22-16/h6-7,11H,2-5H2,1H3,(H,21,22,25).
What are the key properties of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 444.85 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfonyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).