3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one

C16H18N4O2 — CID 82445447

IUPAC3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc(C(=O)N3CCNCC3)c(=O)[nH]n2)cc1
InChIInChI=1S/C16H18N4O2/c1-11-2-4-12(5-3-11)14-10-13(15(21)19-18-14)16(22)20-8-6-17-7-9-20/h2-5,10,17H,6-9H2,1H3,(H,19,21)
InChIKeyKJTNFFSOWZUVIS-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.79
Rot. Bonds2

About 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one

3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one (PubChem CID 82445447) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one
PubChem CID82445447
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc(C(=O)N3CCNCC3)c(=O)[nH]n2)cc1
InChIInChI=1S/C16H18N4O2/c1-11-2-4-12(5-3-11)14-10-13(15(21)19-18-14)16(22)20-8-6-17-7-9-20/h2-5,10,17H,6-9H2,1H3,(H,19,21)
InChIKeyKJTNFFSOWZUVIS-UHFFFAOYSA-N
XLogP0.79
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(piperazine-1-carbonyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446499
5-acetyl-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445462
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119414802
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
CID 74246250
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445716
5-acetyl-3-(4-fluorophenyl)-1H-pyridazin-6-one
CID 82445707
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one (CID 82445447) is 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one is Cc1ccc(-c2cc(C(=O)N3CCNCC3)c(=O)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one?
The InChIKey is KJTNFFSOWZUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11-2-4-12(5-3-11)14-10-13(15(21)19-18-14)16(22)20-8-6-17-7-9-20/h2-5,10,17H,6-9H2,1H3,(H,19,21).
What are the key properties of 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one?
3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one has a molecular weight of 298.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).