1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide

C21H26Cl2N4O2 — CID 78899214

IUPAC1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1ccc(-n2ncc(N3CCC(C(=O)N(C)C(C)C)CC3)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C21H26Cl2N4O2/c1-13(2)25(4)20(28)15-7-9-26(10-8-15)18-12-24-27(21(29)19(18)23)16-6-5-14(3)17(22)11-16/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeyNVXCLMGZJIRUMH-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.93
Rot. Bonds4

About 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide

1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 78899214) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID78899214
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1ccc(-n2ncc(N3CCC(C(=O)N(C)C(C)C)CC3)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C21H26Cl2N4O2/c1-13(2)25(4)20(28)15-7-9-26(10-8-15)18-12-24-27(21(29)19(18)23)16-6-5-14(3)17(22)11-16/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeyNVXCLMGZJIRUMH-UHFFFAOYSA-N
XLogP3.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide (CID 78899214) is 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide is Cc1ccc(-n2ncc(N3CCC(C(=O)N(C)C(C)C)CC3)c(Cl)c2=O)cc1Cl.
What is the InChIKey of 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is NVXCLMGZJIRUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c1-13(2)25(4)20(28)15-7-9-26(10-8-15)18-12-24-27(21(29)19(18)23)16-6-5-14(3)17(22)11-16/h5-6,11-13,15H,7-10H2,1-4H3.
What are the key properties of 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 78899214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).