N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H21ClN4O3 — CID 9409703

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1cccc(N2N=C(C(=O)N(C)CC(=O)Nc3ccccc3Cl)CCC2=O)c1
InChIInChI=1S/C21H21ClN4O3/c1-14-6-5-7-15(12-14)26-20(28)11-10-18(24-26)21(29)25(2)13-19(27)23-17-9-4-3-8-16(17)22/h3-9,12H,10-11,13H2,1-2H3,(H,23,27)
InChIKeyZYWWTSUZYZLIPV-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.23
Rot. Bonds5

About N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 9409703) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID9409703
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1cccc(N2N=C(C(=O)N(C)CC(=O)Nc3ccccc3Cl)CCC2=O)c1
InChIInChI=1S/C21H21ClN4O3/c1-14-6-5-7-15(12-14)26-20(28)11-10-18(24-26)21(29)25(2)13-19(27)23-17-9-4-3-8-16(17)22/h3-9,12H,10-11,13H2,1-2H3,(H,23,27)
InChIKeyZYWWTSUZYZLIPV-UHFFFAOYSA-N
XLogP3.23
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 9437564
N-[(3-carbamoylphenyl)methyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60549121
N-cyclohexyl-N-ethyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 24616917
1-(3-methylphenyl)-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 26955609
1-(2,5-dimethylphenyl)-N-[2-(2-methylanilino)-2-oxoethyl]-6-oxo-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 24980012
N-(1H-benzimidazol-2-yl)-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 134016651
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25163401
N-(2-chlorophenyl)-2-[methyl-[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]acetamide
CID 7799529
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30249845
6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
CID 945249
N-(4-cyanophenyl)-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 26698462
N'-[2-(1-adamantyl)acetyl]-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbohydrazide
CID 26854717

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 9409703) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1cccc(N2N=C(C(=O)N(C)CC(=O)Nc3ccccc3Cl)CCC2=O)c1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is ZYWWTSUZYZLIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-6-5-7-15(12-14)26-20(28)11-10-18(24-26)21(29)25(2)13-19(27)23-17-9-4-3-8-16(17)22/h3-9,12H,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 9409703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).