3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one

C24H21ClN6O — CID 158033791

IUPAC3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one
SMILESCC(N)=C/C(=N\c1cccc(Cl)c1)c1nn(-c2ccc(-n3cccn3)cc2C)ccc1=O
InChIInChI=1S/C24H21ClN6O/c1-16-13-20(30-11-4-10-27-30)7-8-22(16)31-12-9-23(32)24(29-31)21(14-17(2)26)28-19-6-3-5-18(25)15-19/h3-15H,26H2,1-2H3/b17-14?,28-21+
InChIKeyCMSYRYHLDDDIIZ-LKLFQMJXSA-N
MW444.93 g/mol
LogP4.36
Rot. Bonds5

About 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one

3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one (PubChem CID 158033791) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one
PubChem CID158033791
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one
SMILESCC(N)=C/C(=N\c1cccc(Cl)c1)c1nn(-c2ccc(-n3cccn3)cc2C)ccc1=O
InChIInChI=1S/C24H21ClN6O/c1-16-13-20(30-11-4-10-27-30)7-8-22(16)31-12-9-23(32)24(29-31)21(14-17(2)26)28-19-6-3-5-18(25)15-19/h3-15H,26H2,1-2H3/b17-14?,28-21+
InChIKeyCMSYRYHLDDDIIZ-LKLFQMJXSA-N
XLogP4.36
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
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3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one
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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-[2-(3-chlorophenyl)pyrazol-3-yl]-1-(2-methoxy-4-pyrazol-1-ylphenyl)pyridazin-4-one
CID 67993189
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1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
CID 129077124
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one (CID 158033791) is 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one is CC(N)=C/C(=N\c1cccc(Cl)c1)c1nn(-c2ccc(-n3cccn3)cc2C)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one?
The InChIKey is CMSYRYHLDDDIIZ-LKLFQMJXSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-16-13-20(30-11-4-10-27-30)7-8-22(16)31-12-9-23(32)24(29-31)21(14-17(2)26)28-19-6-3-5-18(25)15-19/h3-15H,26H2,1-2H3/b17-14?,28-21+.
What are the key properties of 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one?
3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one has a molecular weight of 444.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoprop-1-enyl)-N-(3-chlorophenyl)carbonimidoyl]-1-(2-methyl-4-pyrazol-1-ylphenyl)pyridazin-4-one is sourced from PubChem (CID 158033791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).