5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one

C22H20ClFN6O3 — CID 75271392

IUPAC5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(F)c(Cl)c5)no4)N=CN3N2)cc1
InChIInChI=1S/C22H20ClFN6O3/c1-2-32-15-6-3-13(4-7-15)18-10-19-22(31)29(25-12-30(19)27-18)11-20-26-21(28-33-20)14-5-8-17(24)16(23)9-14/h3-9,12,18-19,27H,2,10-11H2,1H3
InChIKeyCOTHNQKNOYJLBE-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.53
Rot. Bonds6

About 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one

5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 75271392) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID75271392
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(F)c(Cl)c5)no4)N=CN3N2)cc1
InChIInChI=1S/C22H20ClFN6O3/c1-2-32-15-6-3-13(4-7-15)18-10-19-22(31)29(25-12-30(19)27-18)11-20-26-21(28-33-20)14-5-8-17(24)16(23)9-14/h3-9,12,18-19,27H,2,10-11H2,1H3
InChIKeyCOTHNQKNOYJLBE-UHFFFAOYSA-N
XLogP3.53
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75272040
2-(4-ethoxyphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526458
2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526476
2-(4-fluorophenyl)-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526534
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526559
2-(4-ethylphenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526492
2-(4-ethoxyphenyl)-5-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591414
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526415
N-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 74776132
2-(3,4-dimethylphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526549
2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156589756
2-(3,4-dimethylphenyl)-5-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526146

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one (CID 75271392) is 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one is CCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(F)c(Cl)c5)no4)N=CN3N2)cc1.
What is the InChIKey of 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is COTHNQKNOYJLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-2-32-15-6-3-13(4-7-15)18-10-19-22(31)29(25-12-30(19)27-18)11-20-26-21(28-33-20)14-5-8-17(24)16(23)9-14/h3-9,12,18-19,27H,2,10-11H2,1H3.
What are the key properties of 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 470.89 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 75271392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).