methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109128865

IUPACmethyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3cc(Cl)ccc3C)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-6-7-14(21)11-17(12)23-18-9-8-16(24-25-18)19(26)22-15-5-3-4-13(10-15)20(27)28-2/h3-11H,1-2H3,(H,22,26)(H,23,25)
InChIKeyWOVIYUMZOUAYJU-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate

methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109128865) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109128865
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3cc(Cl)ccc3C)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-6-7-14(21)11-17(12)23-18-9-8-16(24-25-18)19(26)22-15-5-3-4-13(10-15)20(27)28-2/h3-11H,1-2H3,(H,22,26)(H,23,25)
InChIKeyWOVIYUMZOUAYJU-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
N-(3-acetylphenyl)-6-(4-chloro-2-methylanilino)pyridazine-3-carboxamide
CID 109128908
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
N-(3-acetylphenyl)-6-(2,5-dimethylanilino)pyridazine-3-carboxamide
CID 109127587
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
methyl 2-[[6-[(3-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128709
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127560
methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293109

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate (CID 109128865) is methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Nc3cc(Cl)ccc3C)nn2)c1.
What is the InChIKey of methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is WOVIYUMZOUAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-6-7-14(21)11-17(12)23-18-9-8-16(24-25-18)19(26)22-15-5-3-4-13(10-15)20(27)28-2/h3-11H,1-2H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate?
methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109128865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).