3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one

C23H23FN6O2 — CID 173271610

IUPAC3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one
SMILESCOc1ccnn1-c1ccc(-n2ccc(=O)c(/C(C=CN)=N/C3=CCCCC3)n2)c(F)c1
InChIInChI=1S/C23H23FN6O2/c1-32-22-10-13-26-30(22)17-7-8-20(18(24)15-17)29-14-11-21(31)23(28-29)19(9-12-25)27-16-5-3-2-4-6-16/h5,7-15H,2-4,6,25H2,1H3/b12-9?,27-19+
InChIKeyLQIOXVZNFTVGPD-OEHBZKQASA-N
MW434.48 g/mol
LogP3.29
Rot. Bonds6

About 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one (PubChem CID 173271610) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one
PubChem CID173271610
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one
SMILESCOc1ccnn1-c1ccc(-n2ccc(=O)c(/C(C=CN)=N/C3=CCCCC3)n2)c(F)c1
InChIInChI=1S/C23H23FN6O2/c1-32-22-10-13-26-30(22)17-7-8-20(18(24)15-17)29-14-11-21(31)23(28-29)19(9-12-25)27-16-5-3-2-4-6-16/h5,7-15H,2-4,6,25H2,1H3/b12-9?,27-19+
InChIKeyLQIOXVZNFTVGPD-OEHBZKQASA-N
XLogP3.29
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(Difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072436
1-[2-Fluoro-4-[5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577263
1-[2-Fluoro-4-(5-methoxypyrazol-1-yl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577335
1-[4-[5-(Difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577590
1-[4-[5-(Difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577677
1-[4-[5-(Cyclopropylmethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577711
1-[2-Fluoro-4-(5-methoxypyrazol-1-yl)phenyl]-5-methoxy-3-(2-phenyl-3,4-dihydropyrazol-3-yl)pyridazin-4-one
CID 68014594
1-[2-Fluoro-4-[5-(fluoromethoxy)pyrazol-1-yl]phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 70927140
3-(1-Anilino-3-iminopropyl)-1-[4-[5-(cyclopropylmethoxy)pyrazol-1-yl]-2-fluorophenyl]pyridazin-4-one
CID 88188642
1-(2-Fluorophenyl)-5-methoxypyrazole
CID 89407172
1-[2-Fluoro-4-(5-methoxypyrazol-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 89610613
(E,2E)-2-methoxyimino-N,3-dimethyl-5-[1-(3,4,5-trifluorophenyl)pyrazol-3-yl]oxypent-3-enamide
CID 117759770

Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one (CID 173271610) is 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one is COc1ccnn1-c1ccc(-n2ccc(=O)c(/C(C=CN)=N/C3=CCCCC3)n2)c(F)c1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one?
The InChIKey is LQIOXVZNFTVGPD-OEHBZKQASA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-32-22-10-13-26-30(22)17-7-8-20(18(24)15-17)29-14-11-21(31)23(28-29)19(9-12-25)27-16-5-3-2-4-6-16/h5,7-15H,2-4,6,25H2,1H3/b12-9?,27-19+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one has a molecular weight of 434.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-(cyclohexen-1-yl)carbonimidoyl]-1-[2-fluoro-4-(5-methoxypyrazol-1-yl)phenyl]pyridazin-4-one is sourced from PubChem (CID 173271610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).