3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one

C24H24N4O2 — CID 147879068

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2cc(OCC3CC3)c(=O)c(/C(C=CN)=N/c3ccccc3)n2)c1
InChIInChI=1S/C24H24N4O2/c1-17-6-5-9-20(14-17)28-15-22(30-16-18-10-11-18)24(29)23(27-28)21(12-13-25)26-19-7-3-2-4-8-19/h2-9,12-15,18H,10-11,16,25H2,1H3/b13-12?,26-21+
InChIKeyZUIINPLIOHJEGB-FRETUNKESA-N
MW400.48 g/mol
LogP3.92
Rot. Bonds7

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one (PubChem CID 147879068) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one
PubChem CID147879068
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2cc(OCC3CC3)c(=O)c(/C(C=CN)=N/c3ccccc3)n2)c1
InChIInChI=1S/C24H24N4O2/c1-17-6-5-9-20(14-17)28-15-22(30-16-18-10-11-18)24(29)23(27-28)21(12-13-25)26-19-7-3-2-4-8-19/h2-9,12-15,18H,10-11,16,25H2,1H3/b13-12?,26-21+
InChIKeyZUIINPLIOHJEGB-FRETUNKESA-N
XLogP3.92
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
CID 148837910
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one
CID 153040575
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-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one
CID 146877533
3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 147881425
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
CID 158644792
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
4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835967
6-(cyclopropylmethoxy)-2-phenylindazole
CID 141339260
4-(fluoromethyl)-1-[1-(3-methylphenyl)-3-propan-2-ylpyrazol-4-yl]piperidine
CID 138707917
(4S)-4-[3-cyclopentyloxy-4-(cyclopropylmethoxy)phenyl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 71029510

Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one (CID 147879068) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one is Cc1cccc(-n2cc(OCC3CC3)c(=O)c(/C(C=CN)=N/c3ccccc3)n2)c1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one?
The InChIKey is ZUIINPLIOHJEGB-FRETUNKESA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17-6-5-9-20(14-17)28-15-22(30-16-18-10-11-18)24(29)23(27-28)21(12-13-25)26-19-7-3-2-4-8-19/h2-9,12-15,18H,10-11,16,25H2,1H3/b13-12?,26-21+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one has a molecular weight of 400.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-(cyclopropylmethoxy)-1-(3-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 147879068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).