(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

C21H23N7O3 — CID 121145922

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1OC
InChIInChI=1S/C21H23N7O3/c1-30-17-5-3-16(13-18(17)31-2)4-8-21(29)27-11-9-26(10-12-27)19-6-7-20(25-24-19)28-15-22-14-23-28/h3-8,13-15H,9-12H2,1-2H3/b8-4+
InChIKeyICEDBDUKHARRBC-XBXARRHUSA-N
MW421.46 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 121145922) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID121145922
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1OC
InChIInChI=1S/C21H23N7O3/c1-30-17-5-3-16(13-18(17)31-2)4-8-21(29)27-11-9-26(10-12-27)19-6-7-20(25-24-19)28-15-22-14-23-28/h3-8,13-15H,9-12H2,1-2H3/b8-4+
InChIKeyICEDBDUKHARRBC-XBXARRHUSA-N
XLogP1.44
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113797
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(2,4-dimethoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145831
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121090146
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122349367
(4-methoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145829
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 121060149
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 121145922) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ICEDBDUKHARRBC-XBXARRHUSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-30-17-5-3-16(13-18(17)31-2)4-8-21(29)27-11-9-26(10-12-27)19-6-7-20(25-24-19)28-15-22-14-23-28/h3-8,13-15H,9-12H2,1-2H3/b8-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 421.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121145922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).