[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C22H17ClF3N3O4 — CID 55409099

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O4/c1-12-10-18(30)19(28-29(12)17-5-3-4-14(11-17)22(24,25)26)21(32)33-13(2)20(31)27-16-8-6-15(23)7-9-16/h3-11,13H,1-2H3,(H,27,31)
InChIKeyHAFWRTCKBPANCW-UHFFFAOYSA-N
MW479.84 g/mol
LogP4.40
Rot. Bonds5

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 55409099) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID55409099
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O4/c1-12-10-18(30)19(28-29(12)17-5-3-4-14(11-17)22(24,25)26)21(32)33-13(2)20(31)27-16-8-6-15(23)7-9-16/h3-11,13H,1-2H3,(H,27,31)
InChIKeyHAFWRTCKBPANCW-UHFFFAOYSA-N
XLogP4.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423272
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 9063337
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670192
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625552
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625519
N-(5-chloro-2-hydroxyphenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55436427
N-(4-acetamido-3-methylphenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46550488
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 9000729
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423103
N-(2-chlorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27824744

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 55409099) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is HAFWRTCKBPANCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-12-10-18(30)19(28-29(12)17-5-3-4-14(11-17)22(24,25)26)21(32)33-13(2)20(31)27-16-8-6-15(23)7-9-16/h3-11,13H,1-2H3,(H,27,31).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 479.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 55409099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).