2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one

C21H26N4O3 — CID 134021721

IUPAC2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)20(28)24-13-11-23(12-14-24)19(27)17-9-10-18(26)25(22-17)15-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3
InChIKeyQWGJFGNXBCWUMI-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.62
Rot. Bonds3

About 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one

2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one (PubChem CID 134021721) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one
PubChem CID134021721
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)20(28)24-13-11-23(12-14-24)19(27)17-9-10-18(26)25(22-17)15-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3
InChIKeyQWGJFGNXBCWUMI-UHFFFAOYSA-N
XLogP1.62
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-6-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]pyridazin-3-one
CID 112763043
2-benzyl-6-(piperazine-1-carbonyl)pyridazin-3-one;hydrochloride
CID 119403547
2-benzyl-6-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyridazin-3-one
CID 39712553
1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256456
2-benzyl-6-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]pyridazin-3-one
CID 9415255
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
2-benzyl-6-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carbonyl]pyridazin-3-one
CID 86877419
6-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-2-(2-phenoxyethyl)pyridazin-3-one
CID 36562735
N-(2-amino-2-methylpropyl)-1-benzyl-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119630257
2-benzyl-6-(2-methylpiperidine-1-carbonyl)pyridazin-3-one
CID 51145418
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686254

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one (CID 134021721) is 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one is CC(C)(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1.
What is the InChIKey of 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one?
The InChIKey is QWGJFGNXBCWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)20(28)24-13-11-23(12-14-24)19(27)17-9-10-18(26)25(22-17)15-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3.
What are the key properties of 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one?
2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one has a molecular weight of 382.46 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 134021721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).