2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone

C21H23N5O3 — CID 122341561

IUPAC2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1
InChIInChI=1S/C21H23N5O3/c1-28-17-5-4-6-18(15-17)29-16-21(27)26-13-11-25(12-14-26)20-8-7-19(22-23-20)24-9-2-3-10-24/h2-10,15H,11-14,16H2,1H3
InChIKeyKFJYIZLSZVNCAS-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.00
Rot. Bonds6

About 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone

2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone (PubChem CID 122341561) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
PubChem CID122341561
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1
InChIInChI=1S/C21H23N5O3/c1-28-17-5-4-6-18(15-17)29-16-21(27)26-13-11-25(12-14-26)20-8-7-19(22-23-20)24-9-2-3-10-24/h2-10,15H,11-14,16H2,1H3
InChIKeyKFJYIZLSZVNCAS-UHFFFAOYSA-N
XLogP2.00
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16883365
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334342
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344106
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121060530
2-(3-methylphenoxy)-1-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058835
4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
CID 2052205
2-pyrrol-1-yl-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341661
1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxyethanone
CID 121113684
1-[4-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90491330

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone (CID 122341561) is 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone is COc1cccc(OCC(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The InChIKey is KFJYIZLSZVNCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-17-5-4-6-18(15-17)29-16-21(27)26-13-11-25(12-14-26)20-8-7-19(22-23-20)24-9-2-3-10-24/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122341561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).