2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone

C22H24N6O3 — CID 122339269

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)nn2)n1
InChIInChI=1S/C22H24N6O3/c1-15-11-16(2)28(25-15)21-6-5-20(23-24-21)26-7-9-27(10-8-26)22(29)13-17-3-4-18-19(12-17)31-14-30-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyQYDCMLWUCOLPLT-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.90
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 122339269) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID122339269
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)nn2)n1
InChIInChI=1S/C22H24N6O3/c1-15-11-16(2)28(25-15)21-6-5-20(23-24-21)26-7-9-27(10-8-26)22(29)13-17-3-4-18-19(12-17)31-14-30-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyQYDCMLWUCOLPLT-UHFFFAOYSA-N
XLogP1.90
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121034155
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122339228
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347411
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344810
N-[2-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 122339263
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122340306
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122345139
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122339198
4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 47001565
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 78816211

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 122339269) is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone is Cc1cc(C)n(-c2ccc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)nn2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QYDCMLWUCOLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-11-16(2)28(25-15)21-6-5-20(23-24-21)26-7-9-27(10-8-26)22(29)13-17-3-4-18-19(12-17)31-14-30-18/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 420.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122339269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).