1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide

C22H21ClN4O3 — CID 53065987

IUPAC1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(C)cc3Cl)n2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-14-3-6-16(7-4-14)24-22(30)19-9-10-21(29)27(26-19)12-11-20(28)25-18-8-5-15(2)13-17(18)23/h3-10,13H,11-12H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyWDVPXEWUQWDINA-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.79
Rot. Bonds6

About 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide

1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 53065987) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID53065987
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(C)cc3Cl)n2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-14-3-6-16(7-4-14)24-22(30)19-9-10-21(29)27(26-19)12-11-20(28)25-18-8-5-15(2)13-17(18)23/h3-10,13H,11-12H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyWDVPXEWUQWDINA-UHFFFAOYSA-N
XLogP3.79
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065999
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845076
1-benzyl-N-(2-chloro-4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26253498
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066085
N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
CID 53066184
1-(3-anilino-3-oxopropyl)-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066191
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247819
1-[(4-bromophenyl)methyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247833
1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 53065932
1-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066077

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 53065987) is 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(C)cc3Cl)n2)cc1.
What is the InChIKey of 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is WDVPXEWUQWDINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-3-6-16(7-4-14)24-22(30)19-9-10-21(29)27(26-19)12-11-20(28)25-18-8-5-15(2)13-17(18)23/h3-10,13H,11-12H2,1-2H3,(H,24,30)(H,25,28).
What are the key properties of 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 53065987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).