(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one

C19H21N3O4 — CID 90638274

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(Oc3cccnn3)C2)cc1OC
InChIInChI=1S/C19H21N3O4/c1-24-16-7-5-14(12-17(16)25-2)6-8-19(23)22-11-9-15(13-22)26-18-4-3-10-20-21-18/h3-8,10,12,15H,9,11,13H2,1-2H3/b8-6+
InChIKeyIKIZZMMRJOYGIG-SOFGYWHQSA-N
MW355.39 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 90638274) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
PubChem CID90638274
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(Oc3cccnn3)C2)cc1OC
InChIInChI=1S/C19H21N3O4/c1-24-16-7-5-14(12-17(16)25-2)6-8-19(23)22-11-9-15(13-22)26-18-4-3-10-20-21-18/h3-8,10,12,15H,9,11,13H2,1-2H3/b8-6+
InChIKeyIKIZZMMRJOYGIG-SOFGYWHQSA-N
XLogP2.19
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.19
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

(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100621078
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799354
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
(E)-3-(furan-2-yl)-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100620236
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
CID 90638467
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
2-(3-methoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638339
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one (CID 90638274) is (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(Oc3cccnn3)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is IKIZZMMRJOYGIG-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-24-16-7-5-14(12-17(16)25-2)6-8-19(23)22-11-9-15(13-22)26-18-4-3-10-20-21-18/h3-8,10,12,15H,9,11,13H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 355.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90638274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).