5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one

C17H21BrN4O — CID 133303350

IUPAC5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3ccccc3)C2)c(Br)c1=O
InChIInChI=1S/C17H21BrN4O/c1-21-17(23)16(18)15(10-19-21)20-14-8-5-9-22(12-14)11-13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11-12H2,1H3
InChIKeyHRGXGWCQCCGENL-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.62
Rot. Bonds4

About 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one

5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 133303350) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one
PubChem CID133303350
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3ccccc3)C2)c(Br)c1=O
InChIInChI=1S/C17H21BrN4O/c1-21-17(23)16(18)15(10-19-21)20-14-8-5-9-22(12-14)11-13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11-12H2,1H3
InChIKeyHRGXGWCQCCGENL-UHFFFAOYSA-N
XLogP2.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino]pyridazin-3-one
CID 121472649
N-(1-benzylpiperidin-3-yl)-3-bromopyridin-4-amine
CID 104777098
4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one
CID 133303669
N-(1-benzylpiperidin-3-yl)-2-methylpyridin-3-amine
CID 79042917
1-benzyl-N-(1-methyltetrazol-5-yl)piperidin-3-amine
CID 63719013
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one;5-[[(3S)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one;5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one;4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one;4-chloro-2-methyl-5-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-one;4-chloro-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one;4-chloro-2-methyl-5-[(1-methylazepan-4-yl)amino]pyridazin-3-one;4-chloro-2-methyl-5-[(1-methylpiperidin-3-yl)amino]pyridazin-3-one;4-chloro-2-methyl-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one;4-chloro-2-methyl-5-[(1-pyridin-2-ylpiperidin-3-yl)amino]pyridazin-3-one;2,4-dimethyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one
CID 158865045
4-bromo-2-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyridazin-3-one
CID 86942836
N-(1-benzylpiperidin-3-yl)-5-bromopyrimidin-4-amine
CID 66342377
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
N-(1-benzylpiperidin-3-yl)-5-fluoropyrimidin-2-amine
CID 115749931
N-(1-benzylpiperidin-3-yl)-5-chloropyrimidin-4-amine
CID 105369461
4-chloro-2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-one
CID 158190785

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one (CID 133303350) is 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(NC2CCCN(Cc3ccccc3)C2)c(Br)c1=O.
What is the InChIKey of 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is HRGXGWCQCCGENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-21-17(23)16(18)15(10-19-21)20-14-8-5-9-22(12-14)11-13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11-12H2,1H3.
What are the key properties of 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one?
5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 377.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 133303350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).