8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane

C16H16ClF3N4O2 — CID 171806953

IUPAC8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
SMILESCCc1nn2c(=O)[nH]c(OCCF)nc2c1-c1ccc(Cl)cc1.FCF
InChIInChI=1S/C15H14ClFN4O2.CH2F2/c1-2-11-12(9-3-5-10(16)6-4-9)13-18-14(23-8-7-17)19-15(22)21(13)20-11;2-1-3/h3-6H,2,7-8H2,1H3,(H,18,19,22);1H2
InChIKeySYIXFNVXKFVKSP-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.53
Rot. Bonds5

About 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane

8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane (PubChem CID 171806953) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
PubChem CID171806953
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Name8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
SMILESCCc1nn2c(=O)[nH]c(OCCF)nc2c1-c1ccc(Cl)cc1.FCF
InChIInChI=1S/C15H14ClFN4O2.CH2F2/c1-2-11-12(9-3-5-10(16)6-4-9)13-18-14(23-8-7-17)19-15(22)21(13)20-11;2-1-3/h3-6H,2,7-8H2,1H3,(H,18,19,22);1H2
InChIKeySYIXFNVXKFVKSP-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2-(2-fluoroethoxy)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-7-carbonitrile
CID 171806884
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
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
7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807019
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)-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-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
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
3-(4-chlorophenyl)-2-ethyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 56738010

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane?
The IUPAC name of 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane (CID 171806953) is 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane.
What is the SMILES notation for 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane?
The canonical SMILES for 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane is CCc1nn2c(=O)[nH]c(OCCF)nc2c1-c1ccc(Cl)cc1.FCF.
What is the InChIKey of 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane?
The InChIKey is SYIXFNVXKFVKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2.CH2F2/c1-2-11-12(9-3-5-10(16)6-4-9)13-18-14(23-8-7-17)19-15(22)21(13)20-11;2-1-3/h3-6H,2,7-8H2,1H3,(H,18,19,22);1H2.
What are the key properties of 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane?
8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane has a molecular weight of 388.78 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane is sourced from PubChem (CID 171806953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).