1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one

C16H15F2N3O3 — CID 59369978

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O
InChIInChI=1S/C16H15F2N3O3/c1-20(2)9-7-13(22)15-14(23)8-10-21(19-15)11-3-5-12(6-4-11)24-16(17)18/h3-10,16H,1-2H3/b9-7+
InChIKeyBXLCEBSXXRBUGX-VQHVLOKHSA-N
MW335.31 g/mol
LogP2.09
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one

1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one (PubChem CID 59369978) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one
PubChem CID59369978
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O
InChIInChI=1S/C16H15F2N3O3/c1-20(2)9-7-13(22)15-14(23)8-10-21(19-15)11-3-5-12(6-4-11)24-16(17)18/h3-10,16H,1-2H3/b9-7+
InChIKeyBXLCEBSXXRBUGX-VQHVLOKHSA-N
XLogP2.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethoxy)phenyl]-3-[(E)-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

Methyl 1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate
CID 1484995
1-(4-Methoxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 1484997
1-(4-Ethoxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 8073609
N-(2-methoxyphenyl)-4-oxo-1-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481275
5-Methyl-2-[4-(trifluoromethoxy)phenyl]-2,4-dihydro-3H-pyrazol-3-one
CID 14231239
6-Methyl-2-[4-(trifluoromethoxy)phenyl]pyridazin-3-one
CID 117880097
2-(4-Methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydropyridazin-3(2H)-one
CID 44134179
N-(4-methoxyphenyl)-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxamide
CID 8073844
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide
CID 8071690
N-(4-fluorophenyl)-1-(4-methoxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 8071794
N-(3-fluoro-4-methoxyphenyl)-1-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 49665881
6-ethoxy-1-(4-methoxyphenyl)-3-(piperidin-1-ylcarbonyl)pyridazin-4(1H)-one
CID 51364576

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one (CID 59369978) is 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one is CN(C)/C=C/C(=O)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
The InChIKey is BXLCEBSXXRBUGX-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-20(2)9-7-13(22)15-14(23)8-10-21(19-15)11-3-5-12(6-4-11)24-16(17)18/h3-10,16H,1-2H3/b9-7+.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one?
1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one has a molecular weight of 335.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]pyridazin-4-one is sourced from PubChem (CID 59369978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).