(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C20H25ClN4O2 — CID 95069770

IUPAC(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C20H25ClN4O2/c1-2-3-11-22-20(27)15-6-5-12-24(14-15)18-9-10-19(26)25(23-18)17-8-4-7-16(21)13-17/h4,7-10,13,15H,2-3,5-6,11-12,14H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeySJIMWFLDNQDBNA-HNNXBMFYSA-N
MW388.90 g/mol
LogP3.02
Rot. Bonds6

About (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069770) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
PubChem CID95069770
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C20H25ClN4O2/c1-2-3-11-22-20(27)15-6-5-12-24(14-15)18-9-10-19(26)25(23-18)17-8-4-7-16(21)13-17/h4,7-10,13,15H,2-3,5-6,11-12,14H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeySJIMWFLDNQDBNA-HNNXBMFYSA-N
XLogP3.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069769
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95069692
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 95069718
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 53070807
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069781
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95069446
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-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069770) is (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is CCCCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is SJIMWFLDNQDBNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-2-3-11-22-20(27)15-6-5-12-24(14-15)18-9-10-19(26)25(23-18)17-8-4-7-16(21)13-17/h4,7-10,13,15H,2-3,5-6,11-12,14H2,1H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).