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

C14H12Cl2F2N4O2S — CID 171806563

IUPAC8-(4,5-dichlorothiophen-2-yl)-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(Cl)c(Cl)s1
InChIInChI=1S/C14H12Cl2F2N4O2S/c1-5(2)10-9(7-3-6(15)11(16)25-7)12-19-13(24-4-8(17)18)20-14(23)22(12)21-10/h3,5,8H,4H2,1-2H3,(H,19,20,23)
InChIKeyNIQBWJJDTVSCQY-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.22
Rot. Bonds5

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

8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806563) has the molecular formula C14H12Cl2F2N4O2S and a molecular weight of 409.25 g/mol. Its IUPAC name is 8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806563
Molecular FormulaC14H12Cl2F2N4O2S
Molecular Weight409.25 g/mol
Exact Mass408.00
IUPAC Name8-(4,5-dichlorothiophen-2-yl)-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(Cl)c(Cl)s1
InChIInChI=1S/C14H12Cl2F2N4O2S/c1-5(2)10-9(7-3-6(15)11(16)25-7)12-19-13(24-4-8(17)18)20-14(23)22(12)21-10/h3,5,8H,4H2,1-2H3,(H,19,20,23)
InChIKeyNIQBWJJDTVSCQY-UHFFFAOYSA-N
XLogP4.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-chloro-4-fluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806964
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155
8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807134
8-(4-chlorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807166
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806815
8-(3-chloro-5-fluorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806794
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806632
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide
CID 171807074
CID 171806789
CID 171806789
8-(4-chloro-3-fluorophenyl)-7-ethyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807114
8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
CID 171806953

Frequently Asked Questions

What is the IUPAC name of 8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806563) is 8-(4,5-dichlorothiophen-2-yl)-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-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4,5-dichlorothiophen-2-yl)-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(Cl)c(Cl)s1.
What is the InChIKey of 8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is NIQBWJJDTVSCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F2N4O2S/c1-5(2)10-9(7-3-6(15)11(16)25-7)12-19-13(24-4-8(17)18)20-14(23)22(12)21-10/h3,5,8H,4H2,1-2H3,(H,19,20,23).
What are the key properties of 8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 409.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).