1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one

C16H13F2N3O4 — CID 67428964

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN(C)C=CC(=O)c1nn(-c2ccc3c(c2)OC(F)(F)O3)ccc1=O
InChIInChI=1S/C16H13F2N3O4/c1-20(2)7-5-11(22)15-12(23)6-8-21(19-15)10-3-4-13-14(9-10)25-16(17,18)24-13/h3-9H,1-2H3
InChIKeyFGZSJCXTYNGESA-UHFFFAOYSA-N
MW349.29 g/mol
LogP1.81
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one (PubChem CID 67428964) has the molecular formula C16H13F2N3O4 and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one
PubChem CID67428964
Molecular FormulaC16H13F2N3O4
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN(C)C=CC(=O)c1nn(-c2ccc3c(c2)OC(F)(F)O3)ccc1=O
InChIInChI=1S/C16H13F2N3O4/c1-20(2)7-5-11(22)15-12(23)6-8-21(19-15)10-3-4-13-14(9-10)25-16(17,18)24-13/h3-9H,1-2H3
InChIKeyFGZSJCXTYNGESA-UHFFFAOYSA-N
XLogP1.81
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3073159
CID 3073159
CID 18098110
CID 18098110
CID 58072183
CID 58072183
CID 58072226
CID 58072226
CID 58072232
CID 58072232
CID 58072341
CID 58072341
CID 58072389
CID 58072389
CID 58072405
CID 58072405
CID 58072516
CID 58072516
CID 58072520
CID 58072520
CID 58072521
CID 58072521
CID 59369978
CID 59369978

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one (CID 67428964) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one is CN(C)C=CC(=O)c1nn(-c2ccc3c(c2)OC(F)(F)O3)ccc1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
The InChIKey is FGZSJCXTYNGESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4/c1-20(2)7-5-11(22)15-12(23)6-8-21(19-15)10-3-4-13-14(9-10)25-16(17,18)24-13/h3-9H,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one has a molecular weight of 349.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)prop-2-enoyl]pyridazin-4-one is sourced from PubChem (CID 67428964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).