1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide

C25H27ClN4O2 — CID 53071211

IUPAC1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(C)c(Cl)c4)n3)C2)c1
InChIInChI=1S/C25H27ClN4O2/c1-16-6-7-18(3)22(13-16)27-25(32)19-5-4-12-29(15-19)23-10-11-24(31)30(28-23)20-9-8-17(2)21(26)14-20/h6-11,13-14,19H,4-5,12,15H2,1-3H3,(H,27,32)
InChIKeyWNDFIGPRMHQODK-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.67
Rot. Bonds4

About 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 53071211) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
PubChem CID53071211
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(C)c(Cl)c4)n3)C2)c1
InChIInChI=1S/C25H27ClN4O2/c1-16-6-7-18(3)22(13-16)27-25(32)19-5-4-12-29(15-19)23-10-11-24(31)30(28-23)20-9-8-17(2)21(26)14-20/h6-11,13-14,19H,4-5,12,15H2,1-3H3,(H,27,32)
InChIKeyWNDFIGPRMHQODK-UHFFFAOYSA-N
XLogP4.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 95069718
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 95069562
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 53071193
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53071219
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95069668
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide (CID 53071211) is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(C)c(NC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(C)c(Cl)c4)n3)C2)c1.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is WNDFIGPRMHQODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-16-6-7-18(3)22(13-16)27-25(32)19-5-4-12-29(15-19)23-10-11-24(31)30(28-23)20-9-8-17(2)21(26)14-20/h6-11,13-14,19H,4-5,12,15H2,1-3H3,(H,27,32).
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 53071211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).