[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C23H22ClN3O5 — CID 27966212

IUPAC[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C23H22ClN3O5/c1-13-5-10-20(31-4)18(11-13)25-22(29)15(3)32-23(30)21-19(28)12-14(2)27(26-21)17-8-6-16(24)7-9-17/h5-12,15H,1-4H3,(H,25,29)/t15-/m1/s1
InChIKeyAGBCCDOZMRMVPN-OAHLLOKOSA-N
MW455.90 g/mol
LogP3.70
Rot. Bonds6

About [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 27966212) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID27966212
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C23H22ClN3O5/c1-13-5-10-20(31-4)18(11-13)25-22(29)15(3)32-23(30)21-19(28)12-14(2)27(26-21)17-8-6-16(24)7-9-17/h5-12,15H,1-4H3,(H,25,29)/t15-/m1/s1
InChIKeyAGBCCDOZMRMVPN-OAHLLOKOSA-N
XLogP3.70
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625519
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625552
N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191963
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670192
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 9000729
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 167781867
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 40987393
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423272
[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409099
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 27966212) is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O.
What is the InChIKey of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is AGBCCDOZMRMVPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-13-5-10-20(31-4)18(11-13)25-22(29)15(3)32-23(30)21-19(28)12-14(2)27(26-21)17-8-6-16(24)7-9-17/h5-12,15H,1-4H3,(H,25,29)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27966212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).