ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109128602

IUPACethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3Cl)nn2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-20(27)13-7-9-14(10-8-13)22-19(26)17-11-12-18(25-24-17)23-16-6-4-3-5-15(16)21/h3-12H,2H2,1H3,(H,22,26)(H,23,25)
InChIKeyGGKCNGVVDMKGSQ-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate

ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109128602) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109128602
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Nameethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3Cl)nn2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-2-28-20(27)13-7-9-14(10-8-13)22-19(26)17-11-12-18(25-24-17)23-16-6-4-3-5-15(16)21/h3-12H,2H2,1H3,(H,22,26)(H,23,25)
InChIKeyGGKCNGVVDMKGSQ-UHFFFAOYSA-N
XLogP4.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127130
ethyl 2-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127135
ethyl 4-[[6-(4-ethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127983
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127759
ethyl 2-[[6-[(4-fluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128564
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128634
ethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazine-3-carbonyl]amino]benzoate
CID 109130228
ethyl 2-[[6-[(3-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128721
6-(2-chloroanilino)-N-(3-chloro-4-methoxyphenyl)pyridazine-3-carboxamide
CID 109128576
6-(2-ethoxyanilino)-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109127101
ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate (CID 109128602) is ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3Cl)nn2)cc1.
What is the InChIKey of ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is GGKCNGVVDMKGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-2-28-20(27)13-7-9-14(10-8-13)22-19(26)17-11-12-18(25-24-17)23-16-6-4-3-5-15(16)21/h3-12H,2H2,1H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate?
ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).