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

C23H22N6O3 — CID 122347617

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C23H22N6O3/c30-23(8-4-17-3-5-19-20(14-17)32-16-31-19)29-12-10-28(11-13-29)22-7-6-21(26-27-22)25-18-2-1-9-24-15-18/h1-9,14-15H,10-13,16H2,(H,25,26)/b8-4+
InChIKeyQJMAEIJAQDZKBE-XBXARRHUSA-N
MW430.47 g/mol
LogP2.71
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122347617) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)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-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122347617
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C23H22N6O3/c30-23(8-4-17-3-5-19-20(14-17)32-16-31-19)29-12-10-28(11-13-29)22-7-6-21(26-27-22)25-18-2-1-9-24-15-18/h1-9,14-15H,10-13,16H2,(H,25,26)/b8-4+
InChIKeyQJMAEIJAQDZKBE-XBXARRHUSA-N
XLogP2.71
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 42111913
pyridin-4-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347569
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347640
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
(1-methyltriazol-4-yl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347660
(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
(3,4-dimethylphenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111887
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347411
2-(4-propan-2-ylsulfonylphenyl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347651

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)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-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 122347617) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)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-(pyridin-3-ylamino)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-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QJMAEIJAQDZKBE-XBXARRHUSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-23(8-4-17-3-5-19-20(14-17)32-16-31-19)29-12-10-28(11-13-29)22-7-6-21(26-27-22)25-18-2-1-9-24-15-18/h1-9,14-15H,10-13,16H2,(H,25,26)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122347617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).