3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one

C19H15FN4O2 — CID 147881425

IUPAC3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccc(F)cc1)c1nn(-c2cccc(O)c2)ccc1=O
InChIInChI=1S/C19H15FN4O2/c20-13-4-6-14(7-5-13)22-17(8-10-21)19-18(26)9-11-24(23-19)15-2-1-3-16(25)12-15/h1-12,25H,21H2/b10-8?,22-17+
InChIKeyCQZCYOCWUSUZIF-WAMMLSPWSA-N
MW350.35 g/mol
LogP2.67
Rot. Bonds4

About 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one

3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one (PubChem CID 147881425) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one
PubChem CID147881425
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccc(F)cc1)c1nn(-c2cccc(O)c2)ccc1=O
InChIInChI=1S/C19H15FN4O2/c20-13-4-6-14(7-5-13)22-17(8-10-21)19-18(26)9-11-24(23-19)15-2-1-3-16(25)12-15/h1-12,25H,21H2/b10-8?,22-17+
InChIKeyCQZCYOCWUSUZIF-WAMMLSPWSA-N
XLogP2.67
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one (CID 147881425) is 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one is NC=C/C(=N\c1ccc(F)cc1)c1nn(-c2cccc(O)c2)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one?
The InChIKey is CQZCYOCWUSUZIF-WAMMLSPWSA-N. The full InChI is InChI=1S/C19H15FN4O2/c20-13-4-6-14(7-5-13)22-17(8-10-21)19-18(26)9-11-24(23-19)15-2-1-3-16(25)12-15/h1-12,25H,21H2/b10-8?,22-17+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one has a molecular weight of 350.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-(4-fluorophenyl)carbonimidoyl]-1-(3-hydroxyphenyl)pyridazin-4-one is sourced from PubChem (CID 147881425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).