[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C22H14ClF3N4O4 — CID 16571689

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF3N4O4/c1-12-9-17(31)19(28-30(12)16-4-2-3-14(10-16)22(24,25)26)21(32)33-11-18-27-20(29-34-18)13-5-7-15(23)8-6-13/h2-10H,11H2,1H3
InChIKeyOHLRZHCHCREWRO-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.62
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 16571689) has the molecular formula C22H14ClF3N4O4 and a molecular weight of 490.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID16571689
Molecular FormulaC22H14ClF3N4O4
Molecular Weight490.83 g/mol
Exact Mass490.07
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF3N4O4/c1-12-9-17(31)19(28-30(12)16-4-2-3-14(10-16)22(24,25)26)21(32)33-11-18-27-20(29-34-18)13-5-7-15(23)8-6-13/h2-10H,11H2,1H3
InChIKeyOHLRZHCHCREWRO-UHFFFAOYSA-N
XLogP4.62
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33096882
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971219
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 55425603
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409099
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29239885
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[3-(trifluoromethyl)phenyl]methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627562
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 121020838

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 16571689) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is OHLRZHCHCREWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O4/c1-12-9-17(31)19(28-30(12)16-4-2-3-14(10-16)22(24,25)26)21(32)33-11-18-27-20(29-34-18)13-5-7-15(23)8-6-13/h2-10H,11H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 490.83 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 16571689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).