1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one

C25H26N4O4 — CID 121059887

IUPAC1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCN(c3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)c1
InChIInChI=1S/C25H26N4O4/c1-17-4-3-5-20(14-17)33-18(2)25(30)29-12-10-28(11-13-29)24-9-7-21(26-27-24)19-6-8-22-23(15-19)32-16-31-22/h3-9,14-15,18H,10-13,16H2,1-2H3
InChIKeyWTOQCNSNJDAEQB-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one

1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one (PubChem CID 121059887) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
PubChem CID121059887
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCN(c3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)c1
InChIInChI=1S/C25H26N4O4/c1-17-4-3-5-20(14-17)33-18(2)25(30)29-12-10-28(11-13-29)24-9-7-21(26-27-24)19-6-8-22-23(15-19)32-16-31-22/h3-9,14-15,18H,10-13,16H2,1-2H3
InChIKeyWTOQCNSNJDAEQB-UHFFFAOYSA-N
XLogP3.30
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121059960
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
2-phenoxy-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121058263
2-(1,3-benzodioxol-5-yloxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 86287320
2-(3,5-dimethylphenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121060531
2-phenoxy-1-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 52992436
2-(1,3-benzodioxol-5-yloxy)-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]propanamide
CID 43991938
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121106961
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756
2-(3-chlorophenoxy)-1-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121058727

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one (CID 121059887) is 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one is Cc1cccc(OC(C)C(=O)N2CCN(c3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)c1.
What is the InChIKey of 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one?
The InChIKey is WTOQCNSNJDAEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-4-3-5-20(14-17)33-18(2)25(30)29-12-10-28(11-13-29)24-9-7-21(26-27-24)19-6-8-22-23(15-19)32-16-31-22/h3-9,14-15,18H,10-13,16H2,1-2H3.
What are the key properties of 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one?
1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one has a molecular weight of 446.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 121059887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).