1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide

C22H26N6OS — CID 90514711

IUPAC1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CCCN(c3ccc(-n4nc(C)cc4C)nn3)C2)c1
InChIInChI=1S/C22H26N6OS/c1-15-12-16(2)28(26-15)21-10-9-20(24-25-21)27-11-5-6-17(14-27)22(29)23-18-7-4-8-19(13-18)30-3/h4,7-10,12-13,17H,5-6,11,14H2,1-3H3,(H,23,29)
InChIKeyPCZPJLJHKPYLLP-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.86
Rot. Bonds5

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 90514711) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID90514711
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CCCN(c3ccc(-n4nc(C)cc4C)nn3)C2)c1
InChIInChI=1S/C22H26N6OS/c1-15-12-16(2)28(26-15)21-10-9-20(24-25-21)27-11-5-6-17(14-27)22(29)23-18-7-4-8-19(13-18)30-3/h4,7-10,12-13,17H,5-6,11,14H2,1-3H3,(H,23,29)
InChIKeyPCZPJLJHKPYLLP-UHFFFAOYSA-N
XLogP3.86
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 90514705
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 90514681
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 90520791
N-(3-acetamidophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118445
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 90520746
N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90514643
methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 94920585
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95369349
N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90514637
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide
CID 90514568
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 90514602
N-(3-bromophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118516

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (CID 90514711) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is CSc1cccc(NC(=O)C2CCCN(c3ccc(-n4nc(C)cc4C)nn3)C2)c1.
What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is PCZPJLJHKPYLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-15-12-16(2)28(26-15)21-10-9-20(24-25-21)27-11-5-6-17(14-27)22(29)23-18-7-4-8-19(13-18)30-3/h4,7-10,12-13,17H,5-6,11,14H2,1-3H3,(H,23,29).
What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 90514711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).