(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

C20H23N5O3 — CID 122350756

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCCNc1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H23N5O3/c1-2-21-18-6-7-19(23-22-18)24-9-11-25(12-10-24)20(26)8-4-15-3-5-16-17(13-15)28-14-27-16/h3-8,13H,2,9-12,14H2,1H3,(H,21,22)/b8-4+
InChIKeyBNTSUHXLKUVNFS-XBXARRHUSA-N
MW381.44 g/mol
LogP2.00
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122350756) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122350756
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCCNc1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H23N5O3/c1-2-21-18-6-7-19(23-22-18)24-9-11-25(12-10-24)20(26)8-4-15-3-5-16-17(13-15)28-14-27-16/h3-8,13H,2,9-12,14H2,1H3,(H,21,22)/b8-4+
InChIKeyBNTSUHXLKUVNFS-XBXARRHUSA-N
XLogP2.00
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351366
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122347617
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040
4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carboxamide
CID 178072272
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122307398
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide
CID 178072266
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043599
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559067

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 122350756) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is CCNc1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)nn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BNTSUHXLKUVNFS-XBXARRHUSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-2-21-18-6-7-19(23-22-18)24-9-11-25(12-10-24)20(26)8-4-15-3-5-16-17(13-15)28-14-27-16/h3-8,13H,2,9-12,14H2,1H3,(H,21,22)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122350756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).