4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one

C16H18BrN3O — CID 35140111

IUPAC4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one
SMILESC[C@H]1CCCN(c2cnn(-c3ccccc3)c(=O)c2Br)C1
InChIInChI=1S/C16H18BrN3O/c1-12-6-5-9-19(11-12)14-10-18-20(16(21)15(14)17)13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3/t12-/m0/s1
InChIKeyXBNYIUWFIWLCCP-LBPRGKRZSA-N
MW348.24 g/mol
LogP3.23
Rot. Bonds2

About 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one

4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 35140111) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one
PubChem CID35140111
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one
SMILESC[C@H]1CCCN(c2cnn(-c3ccccc3)c(=O)c2Br)C1
InChIInChI=1S/C16H18BrN3O/c1-12-6-5-9-19(11-12)14-10-18-20(16(21)15(14)17)13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3/t12-/m0/s1
InChIKeyXBNYIUWFIWLCCP-LBPRGKRZSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693
4-amino-2-phenyl-5-piperidin-1-ylpyridazin-3-one;hydrochloride
CID 2843288
3-chloro-4-[(3S)-3-methylpiperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 731400
3-(3-methylpiperidin-1-yl)pyridine
CID 139386622
3-bromo-4-(3-methylpiperidin-1-yl)pyridine
CID 104777988
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
4-chloro-2-phenyl-5-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyridazin-3-one
CID 133430779
5-amino-3-(3-methylpiperidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 102795272
4-bromo-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-phenylpyridazin-3-one
CID 3709395
1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid
CID 70880977
1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 133302913
2-[(5-bromothiophen-2-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396985

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one (CID 35140111) is 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one is C[C@H]1CCCN(c2cnn(-c3ccccc3)c(=O)c2Br)C1.
What is the InChIKey of 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is XBNYIUWFIWLCCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-6-5-9-19(11-12)14-10-18-20(16(21)15(14)17)13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3/t12-/m0/s1.
What are the key properties of 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one?
4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 348.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 35140111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).