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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Related Compounds

N-(4-fluorophenyl)-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxamide
CID 16452698
N-(2-fluorophenyl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 7710490
1-(4-fluorophenyl)-4-oxo-N-phenyl-1,4-dihydropyridazine-3-carboxamide
CID 8071347
N-(2-fluorophenyl)-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxamide
CID 16452696
N,1-bis(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 16453260
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 16453726
5-ethyl-N-(3-fluorophenyl)-3-oxo-2-phenyl-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 16820369
N-(2-fluorophenyl)-3-oxo-2-phenyl-5-propyl-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 16820380
2-Pyrazolin-5-one, 4-[[p-(dimethylamino)phenyl]imino]-1-(p-fluorophenyl)-3-methyl-
CID 629648
3-(1-anilino-3-iminopropyl)-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
CID 88187923
1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123201239
1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123300870

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).