[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C20H16ClN3O4 — CID 8891681

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O4/c21-15-6-8-16(9-7-15)22-18(25)13-28-20(27)17-10-11-19(26)24(23-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,25)
InChIKeySXLXZLXNXKNXEF-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.74
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 8891681) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID8891681
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O4/c21-15-6-8-16(9-7-15)22-18(25)13-28-20(27)17-10-11-19(26)24(23-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,25)
InChIKeySXLXZLXNXKNXEF-UHFFFAOYSA-N
XLogP2.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313714
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247714
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16610854
propyl 4-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]benzoate
CID 24677548
[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 27426793
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29244219
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 8891681) is [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is SXLXZLXNXKNXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-15-6-8-16(9-7-15)22-18(25)13-28-20(27)17-10-11-19(26)24(23-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,25).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 397.82 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 8891681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).