5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one

C18H20N4O4 — CID 29150750

IUPAC5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cc1=O
InChIInChI=1S/C18H20N4O4/c1-20-17(23)10-14(11-19-20)21-4-6-22(7-5-21)18(24)9-13-2-3-15-16(8-13)26-12-25-15/h2-3,8,10-11H,4-7,9,12H2,1H3
InChIKeyHRPGKDZJJMHWII-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.40
Rot. Bonds3

About 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one

5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 29150750) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID29150750
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cc1=O
InChIInChI=1S/C18H20N4O4/c1-20-17(23)10-14(11-19-20)21-4-6-22(7-5-21)18(24)9-13-2-3-15-16(8-13)26-12-25-15/h2-3,8,10-11H,4-7,9,12H2,1H3
InChIKeyHRPGKDZJJMHWII-UHFFFAOYSA-N
XLogP0.40
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
5-[4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91778169
N-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 91924029
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122340306
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122339269
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one (CID 29150750) is 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cc1=O.
What is the InChIKey of 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is HRPGKDZJJMHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-20-17(23)10-14(11-19-20)21-4-6-22(7-5-21)18(24)9-13-2-3-15-16(8-13)26-12-25-15/h2-3,8,10-11H,4-7,9,12H2,1H3.
What are the key properties of 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 356.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 29150750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).