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

C23H22FN5O — CID 159657265

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CC(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C23H22FN5O/c1-16-13-19(28-14-17(24)15-28)7-8-21(16)29-12-10-22(30)23(27-29)20(9-11-25)26-18-5-3-2-4-6-18/h2-13,17H,14-15,25H2,1H3/b11-9?,26-20+
InChIKeyOEOSEERQTQFQET-MRPIEPFISA-N
MW403.46 g/mol
LogP3.29
Rot. Bonds5

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

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one (PubChem CID 159657265) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one
PubChem CID159657265
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CC(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C23H22FN5O/c1-16-13-19(28-14-17(24)15-28)7-8-21(16)29-12-10-22(30)23(27-29)20(9-11-25)26-18-5-3-2-4-6-18/h2-13,17H,14-15,25H2,1H3/b11-9?,26-20+
InChIKeyOEOSEERQTQFQET-MRPIEPFISA-N
XLogP3.29
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one (CID 159657265) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one is Cc1cc(N2CC(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The InChIKey is OEOSEERQTQFQET-MRPIEPFISA-N. The full InChI is InChI=1S/C23H22FN5O/c1-16-13-19(28-14-17(24)15-28)7-8-21(16)29-12-10-22(30)23(27-29)20(9-11-25)26-18-5-3-2-4-6-18/h2-13,17H,14-15,25H2,1H3/b11-9?,26-20+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one has a molecular weight of 403.46 g/mol, XLogP of 3.29, 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-[4-(3-fluoroazetidin-1-yl)-2-methylphenyl]pyridazin-4-one is sourced from PubChem (CID 159657265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).