8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C14H10ClF3N4O2 — CID 171806612

IUPAC8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3ccc(Cl)c(F)c3)c(C(F)F)nn2c(=O)[nH]1
InChIInChI=1S/C14H10ClF3N4O2/c1-2-24-13-19-12-9(6-3-4-7(15)8(16)5-6)10(11(17)18)21-22(12)14(23)20-13/h3-5,11H,2H2,1H3,(H,19,20,23)
InChIKeyCGKKIHUVUKUDJG-UHFFFAOYSA-N
MW358.71 g/mol
LogP3.21
Rot. Bonds4

About 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806612) has the molecular formula C14H10ClF3N4O2 and a molecular weight of 358.71 g/mol. Its IUPAC name is 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806612
Molecular FormulaC14H10ClF3N4O2
Molecular Weight358.71 g/mol
Exact Mass358.04
IUPAC Name8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3ccc(Cl)c(F)c3)c(C(F)F)nn2c(=O)[nH]1
InChIInChI=1S/C14H10ClF3N4O2/c1-2-24-13-19-12-9(6-3-4-7(15)8(16)5-6)10(11(17)18)21-22(12)14(23)20-13/h3-5,11H,2H2,1H3,(H,19,20,23)
InChIKeyCGKKIHUVUKUDJG-UHFFFAOYSA-N
XLogP3.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chlorophenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135512734
1-[5-Amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]ethanone
CID 145990918
3-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137010204
1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 163389914
(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate
CID 169169819
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
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
8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806568
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806612) is 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CCOc1nc2c(-c3ccc(Cl)c(F)c3)c(C(F)F)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is CGKKIHUVUKUDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O2/c1-2-24-13-19-12-9(6-3-4-7(15)8(16)5-6)10(11(17)18)21-22(12)14(23)20-13/h3-5,11H,2H2,1H3,(H,19,20,23).
What are the key properties of 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 358.71 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).