1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide

C22H21ClN4O3 — CID 53066085

IUPAC1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3cc(Cl)ccc3C)n2)c1
InChIInChI=1S/C22H21ClN4O3/c1-14-4-3-5-17(12-14)24-22(30)18-8-9-21(29)27(26-18)11-10-20(28)25-19-13-16(23)7-6-15(19)2/h3-9,12-13H,10-11H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyRFSYZOWLPDJCOV-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.79
Rot. Bonds6

About 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide

1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 53066085) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID53066085
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3cc(Cl)ccc3C)n2)c1
InChIInChI=1S/C22H21ClN4O3/c1-14-4-3-5-17(12-14)24-22(30)18-8-9-21(29)27(26-18)11-10-20(28)25-19-13-16(23)7-6-15(19)2/h3-9,12-13H,10-11H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyRFSYZOWLPDJCOV-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-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066077
N-(3-methylphenyl)-6-oxo-1-[3-oxo-3-(pyridin-2-ylamino)propyl]pyridazine-3-carboxamide
CID 53066130
1-(3-anilino-3-oxopropyl)-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066191
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066086
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065987
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066181
1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 53065932
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
N-(3-chlorophenyl)-3-(3-methyl-6-oxopyridazin-1-yl)propanamide
CID 71991611
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 53066085) is 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide is Cc1cccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3cc(Cl)ccc3C)n2)c1.
What is the InChIKey of 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is RFSYZOWLPDJCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-4-3-5-17(12-14)24-22(30)18-8-9-21(29)27(26-18)11-10-20(28)25-19-13-16(23)7-6-15(19)2/h3-9,12-13H,10-11H2,1-2H3,(H,24,30)(H,25,28).
What are the key properties of 1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-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-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 53066085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).