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

C23H21N5O2 — CID 146877533

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one
SMILESCc1cc(N2CCC2=O)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C23H21N5O2/c1-16-15-18(27-13-11-22(27)30)7-8-20(16)28-14-10-21(29)23(26-28)19(9-12-24)25-17-5-3-2-4-6-17/h2-10,12,14-15H,11,13,24H2,1H3/b12-9?,25-19+
InChIKeyWOUPKIPHYHHSMA-JOPUCAQPSA-N
MW399.45 g/mol
LogP2.87
Rot. Bonds5

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

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one (PubChem CID 146877533) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one
PubChem CID146877533
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one
SMILESCc1cc(N2CCC2=O)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C23H21N5O2/c1-16-15-18(27-13-11-22(27)30)7-8-20(16)28-14-10-21(29)23(26-28)19(9-12-24)25-17-5-3-2-4-6-17/h2-10,12,14-15H,11,13,24H2,1H3/b12-9?,25-19+
InChIKeyWOUPKIPHYHHSMA-JOPUCAQPSA-N
XLogP2.87
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.87
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-oxoazetidin-1-yl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one (CID 146877533) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one is Cc1cc(N2CCC2=O)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-oxoazetidin-1-yl)phenyl]pyridazin-4-one?
The InChIKey is WOUPKIPHYHHSMA-JOPUCAQPSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-15-18(27-13-11-22(27)30)7-8-20(16)28-14-10-21(29)23(26-28)19(9-12-24)25-17-5-3-2-4-6-17/h2-10,12,14-15H,11,13,24H2,1H3/b12-9?,25-19+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one has a molecular weight of 399.45 g/mol, XLogP of 2.87, 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-oxoazetidin-1-yl)phenyl]pyridazin-4-one is sourced from PubChem (CID 146877533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).