N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide

C21H19ClN4O3 — CID 33287591

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)nn1-c1ccccc1
InChIInChI=1S/C21H19ClN4O3/c1-14-11-18(27)20(24-26(14)17-9-4-3-5-10-17)21(29)25(2)13-19(28)23-16-8-6-7-15(22)12-16/h3-12H,13H2,1-2H3,(H,23,28)
InChIKeyTXQWRFJGEMFZHU-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide

N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 33287591) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
PubChem CID33287591
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)nn1-c1ccccc1
InChIInChI=1S/C21H19ClN4O3/c1-14-11-18(27)20(24-26(14)17-9-4-3-5-10-17)21(29)25(2)13-19(28)23-16-8-6-7-15(22)12-16/h3-12H,13H2,1-2H3,(H,23,28)
InChIKeyTXQWRFJGEMFZHU-UHFFFAOYSA-N
XLogP2.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55797410
N-[2-(3-fluoroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 27794933
1-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 18198033
1-(3-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 111698157
N-benzyl-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27666115
N-(2-anilino-2-oxoethyl)-1-(3-chlorophenyl)-N-methylpyrazole-3-carboxamide
CID 51122600
N-[2-(2-bromoanilino)-2-oxoethyl]-1-(2-chlorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 27800958
1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 33287131
N-[2-(2-chloroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 38661301
N'-(3-chlorobenzoyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carbohydrazide
CID 9086701
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
1-benzyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpyrrole-2-carboxamide
CID 55653979

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide (CID 33287591) is N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)nn1-c1ccccc1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide?
The InChIKey is TXQWRFJGEMFZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-14-11-18(27)20(24-26(14)17-9-4-3-5-10-17)21(29)25(2)13-19(28)23-16-8-6-7-15(22)12-16/h3-12H,13H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 33287591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).