N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide

C21H18BrClN4O3 — CID 27800958

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccccc2Br)nn1-c1ccccc1Cl
InChIInChI=1S/C21H18BrClN4O3/c1-13-11-18(28)20(25-27(13)17-10-6-4-8-15(17)23)21(30)26(2)12-19(29)24-16-9-5-3-7-14(16)22/h3-11H,12H2,1-2H3,(H,24,29)
InChIKeyDBQIZZOUJXOLPO-UHFFFAOYSA-N
MW489.76 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide (PubChem CID 27800958) has the molecular formula C21H18BrClN4O3 and a molecular weight of 489.76 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
PubChem CID27800958
Molecular FormulaC21H18BrClN4O3
Molecular Weight489.76 g/mol
Exact Mass488.03
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccccc2Br)nn1-c1ccccc1Cl
InChIInChI=1S/C21H18BrClN4O3/c1-13-11-18(28)20(25-27(13)17-10-6-4-8-15(17)23)21(30)26(2)12-19(29)24-16-9-5-3-7-14(16)22/h3-11H,12H2,1-2H3,(H,24,29)
InChIKeyDBQIZZOUJXOLPO-UHFFFAOYSA-N
XLogP3.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 38661301
1-(2-chlorophenyl)-N,6-dimethyl-4-oxo-N-(thiophen-2-ylmethyl)pyridazine-3-carboxamide
CID 8933859
1-(2-chlorophenyl)-6-methyl-N-(2-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 7602453
1-(2-chlorophenyl)-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)pyridazine-3-carboxamide
CID 18117326
N-[2-(3-fluoroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 27794933
N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 33287591
1-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 18198033
1-(2-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 18160800
1-(2-chlorophenyl)-6-methyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)pyridazine-3-carboxamide
CID 35358897
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 7603195
1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 24503215
N-[3-(4-carbamoylanilino)-3-oxopropyl]-1-(2-chlorophenyl)-N-ethyl-6-methyl-4-oxopyridazine-3-carboxamide
CID 24670500

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide (CID 27800958) is N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccccc2Br)nn1-c1ccccc1Cl.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The InChIKey is DBQIZZOUJXOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O3/c1-13-11-18(28)20(25-27(13)17-10-6-4-8-15(17)23)21(30)26(2)12-19(29)24-16-9-5-3-7-14(16)22/h3-11H,12H2,1-2H3,(H,24,29).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide has a molecular weight of 489.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 27800958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).