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

C24H22N4O3 — CID 121059985

IUPAC(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C24H22N4O3/c29-24(11-6-18-4-2-1-3-5-18)28-14-12-27(13-15-28)23-10-8-20(25-26-23)19-7-9-21-22(16-19)31-17-30-21/h1-11,16H,12-15,17H2/b11-6+
InChIKeyHJPLMHMTPQDFBU-IZZDOVSWSA-N
MW414.47 g/mol
LogP3.23
Rot. Bonds4

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

(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 121059985) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID121059985
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C24H22N4O3/c29-24(11-6-18-4-2-1-3-5-18)28-14-12-27(13-15-28)23-10-8-20(25-26-23)19-7-9-21-22(16-19)31-17-30-21/h1-11,16H,12-15,17H2/b11-6+
InChIKeyHJPLMHMTPQDFBU-IZZDOVSWSA-N
XLogP3.23
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121059948
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 121059939
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350756
1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121059887
3-phenyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 71962170
2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57443035
3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121059971
(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
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121059972
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 4876747
3-(4-fluorophenyl)-1-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 71961516

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 121059985) is (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.
What is the InChIKey of (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is HJPLMHMTPQDFBU-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-24(11-6-18-4-2-1-3-5-18)28-14-12-27(13-15-28)23-10-8-20(25-26-23)19-7-9-21-22(16-19)31-17-30-21/h1-11,16H,12-15,17H2/b11-6+.
What are the key properties of (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 414.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 121059985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).