ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate

C18H15F2N3O — CID 59797079

IUPACethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1cc(F)c2n[nH]c(/C=C/c3ccc(F)cc3)c2c1
InChIInChI=1S/C18H15F2N3O/c1-2-24-18(21)12-9-14-16(22-23-17(14)15(20)10-12)8-5-11-3-6-13(19)7-4-11/h3-10,21H,2H2,1H3,(H,22,23)/b8-5+,21-18-
InChIKeyJCACXOJCBDBHNI-URLMENASSA-N
MW327.33 g/mol
LogP4.37
Rot. Bonds4

About ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate

ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate (PubChem CID 59797079) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate.

Molecular Properties

Compound Nameethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate
PubChem CID59797079
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Nameethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1cc(F)c2n[nH]c(/C=C/c3ccc(F)cc3)c2c1
InChIInChI=1S/C18H15F2N3O/c1-2-24-18(21)12-9-14-16(22-23-17(14)15(20)10-12)8-5-11-3-6-13(19)7-4-11/h3-10,21H,2H2,1H3,(H,22,23)/b8-5+,21-18-
InChIKeyJCACXOJCBDBHNI-URLMENASSA-N
XLogP4.37
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate?
The IUPAC name of ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate (CID 59797079) is ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate.
What is the SMILES notation for ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate?
The canonical SMILES for ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate is [H]/N=C(\OCC)c1cc(F)c2n[nH]c(/C=C/c3ccc(F)cc3)c2c1.
What is the InChIKey of ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate?
The InChIKey is JCACXOJCBDBHNI-URLMENASSA-N. The full InChI is InChI=1S/C18H15F2N3O/c1-2-24-18(21)12-9-14-16(22-23-17(14)15(20)10-12)8-5-11-3-6-13(19)7-4-11/h3-10,21H,2H2,1H3,(H,22,23)/b8-5+,21-18-.
What are the key properties of ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate?
ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate has a molecular weight of 327.33 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboximidate is sourced from PubChem (CID 59797079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).