3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one

C26H21F5N6O2 — CID 157260237

IUPAC3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one
SMILESCC(N)=C/C(=N\c1cccc(C(F)(F)F)c1)c1nn(-c2ccc(-n3nccc3OC(F)F)cc2C)ccc1=O
InChIInChI=1S/C26H21F5N6O2/c1-15-12-19(37-23(8-10-33-37)39-25(27)28)6-7-21(15)36-11-9-22(38)24(35-36)20(13-16(2)32)34-18-5-3-4-17(14-18)26(29,30)31/h3-14,25H,32H2,1-2H3/b16-13?,34-20+
InChIKeyQSCPBZUTKORRCX-HTLHCAPUSA-N
MW544.48 g/mol
LogP5.33
Rot. Bonds7

About 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one

3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one (PubChem CID 157260237) has the molecular formula C26H21F5N6O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one
PubChem CID157260237
Molecular FormulaC26H21F5N6O2
Molecular Weight544.48 g/mol
Exact Mass544.16
IUPAC Name3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one
SMILESCC(N)=C/C(=N\c1cccc(C(F)(F)F)c1)c1nn(-c2ccc(-n3nccc3OC(F)F)cc2C)ccc1=O
InChIInChI=1S/C26H21F5N6O2/c1-15-12-19(37-23(8-10-33-37)39-25(27)28)6-7-21(15)36-11-9-22(38)24(35-36)20(13-16(2)32)34-18-5-3-4-17(14-18)26(29,30)31/h3-14,25H,32H2,1-2H3/b16-13?,34-20+
InChIKeyQSCPBZUTKORRCX-HTLHCAPUSA-N
XLogP5.33
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]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

1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
CID 58577338
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
CID 146865770
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one
CID 147813355
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
CID 158644792
1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
CID 58577541
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-methyl-4-pyrazin-2-ylphenyl)pyridazin-4-one
CID 158789250
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one
CID 149260844
3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one
CID 173271610
3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 173483429
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696

Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one (CID 157260237) is 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one is CC(N)=C/C(=N\c1cccc(C(F)(F)F)c1)c1nn(-c2ccc(-n3nccc3OC(F)F)cc2C)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one?
The InChIKey is QSCPBZUTKORRCX-HTLHCAPUSA-N. The full InChI is InChI=1S/C26H21F5N6O2/c1-15-12-19(37-23(8-10-33-37)39-25(27)28)6-7-21(15)36-11-9-22(38)24(35-36)20(13-16(2)32)34-18-5-3-4-17(14-18)26(29,30)31/h3-14,25H,32H2,1-2H3/b16-13?,34-20+.
What are the key properties of 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one?
3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one has a molecular weight of 544.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoprop-1-enyl)-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-methylphenyl]pyridazin-4-one is sourced from PubChem (CID 157260237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).