N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C20H21ClN6O — CID 90514810

IUPACN-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C20H21ClN6O/c1-14-16(21)5-2-6-17(14)23-20(28)15-4-3-10-26(12-15)18-7-8-19(25-24-18)27-11-9-22-13-27/h2,5-9,11,13,15H,3-4,10,12H2,1H3,(H,23,28)
InChIKeyCUQMBDOQRINFMM-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.48
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 90514810) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID90514810
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C20H21ClN6O/c1-14-16(21)5-2-6-17(14)23-20(28)15-4-3-10-26(12-15)18-7-8-19(25-24-18)27-11-9-22-13-27/h2,5-9,11,13,15H,3-4,10,12H2,1H3,(H,23,28)
InChIKeyCUQMBDOQRINFMM-UHFFFAOYSA-N
XLogP3.48
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 52993023
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 90514804
N-(3-chloro-2-methylphenyl)-1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carboxamide
CID 71795253
N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
(3S)-N-(3-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907697
N-(2,5-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514846
N-(3-bromophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514823
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90514767
(3R)-N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907702
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 52907741
N-(2,3-dimethylphenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 71794774

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 90514810) is N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is CUQMBDOQRINFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-14-16(21)5-2-6-17(14)23-20(28)15-4-3-10-26(12-15)18-7-8-19(25-24-18)27-11-9-22-13-27/h2,5-9,11,13,15H,3-4,10,12H2,1H3,(H,23,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90514810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).