3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one

C22H17FN6O2 — CID 154405182

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3[nH]ccc3=O)cc2F)ccc1=O
InChIInChI=1S/C22H17FN6O2/c23-17-14-16(29-21(31)9-12-25-29)6-7-19(17)28-13-10-20(30)22(27-28)18(8-11-24)26-15-4-2-1-3-5-15/h1-14,25H,24H2/b11-8?,26-18+
InChIKeyCQQXFELZRFCOHR-MYTZIGBKSA-N
MW416.42 g/mol
LogP2.44
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one (PubChem CID 154405182) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
PubChem CID154405182
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3[nH]ccc3=O)cc2F)ccc1=O
InChIInChI=1S/C22H17FN6O2/c23-17-14-16(29-21(31)9-12-25-29)6-7-19(17)28-13-10-20(30)22(27-28)18(8-11-24)26-15-4-2-1-3-5-15/h1-14,25H,24H2/b11-8?,26-18+
InChIKeyCQQXFELZRFCOHR-MYTZIGBKSA-N
XLogP2.44
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one (CID 154405182) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one is NC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3[nH]ccc3=O)cc2F)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one?
The InChIKey is CQQXFELZRFCOHR-MYTZIGBKSA-N. The full InChI is InChI=1S/C22H17FN6O2/c23-17-14-16(29-21(31)9-12-25-29)6-7-19(17)28-13-10-20(30)22(27-28)18(8-11-24)26-15-4-2-1-3-5-15/h1-14,25H,24H2/b11-8?,26-18+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one has a molecular weight of 416.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one is sourced from PubChem (CID 154405182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).