3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one

C25H25N5O2 — CID 153040575

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one
SMILESCc1cc(N2C(=O)CCC2C)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C25H25N5O2/c1-17-16-20(30-18(2)8-11-24(30)32)9-10-22(17)29-15-13-23(31)25(28-29)21(12-14-26)27-19-6-4-3-5-7-19/h3-7,9-10,12-16,18H,8,11,26H2,1-2H3/b14-12?,27-21+
InChIKeyMWWHDIOJMADTJE-SZRUFVIQSA-N
MW427.51 g/mol
LogP3.65
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one (PubChem CID 153040575) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one
PubChem CID153040575
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one
SMILESCc1cc(N2C(=O)CCC2C)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C25H25N5O2/c1-17-16-20(30-18(2)8-11-24(30)32)9-10-22(17)29-15-13-23(31)25(28-29)21(12-14-26)27-19-6-4-3-5-7-19/h3-7,9-10,12-16,18H,8,11,26H2,1-2H3/b14-12?,27-21+
InChIKeyMWWHDIOJMADTJE-SZRUFVIQSA-N
XLogP3.65
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one (CID 153040575) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one is Cc1cc(N2C(=O)CCC2C)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one?
The InChIKey is MWWHDIOJMADTJE-SZRUFVIQSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-16-20(30-18(2)8-11-24(30)32)9-10-22(17)29-15-13-23(31)25(28-29)21(12-14-26)27-19-6-4-3-5-7-19/h3-7,9-10,12-16,18H,8,11,26H2,1-2H3/b14-12?,27-21+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one has a molecular weight of 427.51 g/mol, XLogP of 3.65, 5 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]-1-[2-methyl-4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]pyridazin-4-one is sourced from PubChem (CID 153040575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).