N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C22H25BrN6O — CID 90514637

IUPACN-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4C)C3)nn2)n1
InChIInChI=1S/C22H25BrN6O/c1-14-11-18(23)6-7-19(14)24-22(30)17-5-4-10-28(13-17)20-8-9-21(26-25-20)29-16(3)12-15(2)27-29/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,24,30)
InChIKeyOJDDIMUYJZNEAV-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.21
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90514637) has the molecular formula C22H25BrN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID90514637
Molecular FormulaC22H25BrN6O
Molecular Weight469.39 g/mol
Exact Mass468.13
IUPAC NameN-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4C)C3)nn2)n1
InChIInChI=1S/C22H25BrN6O/c1-14-11-18(23)6-7-19(14)24-22(30)17-5-4-10-28(13-17)20-8-9-21(26-25-20)29-16(3)12-15(2)27-29/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,24,30)
InChIKeyOJDDIMUYJZNEAV-UHFFFAOYSA-N
XLogP4.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90514643
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 90514681
methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 94920585
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
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-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90514711
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 90514623
1-acetyl-N-(4-bromo-2-methylphenyl)piperidine-3-carboxamide
CID 110686178
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide
CID 90514647
N-[4-(diethylamino)-2-methylphenyl]-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90514320
N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519272

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90514637) is N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4C)C3)nn2)n1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is OJDDIMUYJZNEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O/c1-14-11-18(23)6-7-19(14)24-22(30)17-5-4-10-28(13-17)20-8-9-21(26-25-20)29-16(3)12-15(2)27-29/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,24,30).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).