ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate

C16H14FN3O — CID 22479740

IUPACethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C16H14FN3O/c1-2-21-16(18)11-5-8-14-13(9-11)15(20-19-14)10-3-6-12(17)7-4-10/h3-9,18H,2H2,1H3,(H,19,20)/b18-16-
InChIKeyBEUKCAXIHTYYLF-VLGSPTGOSA-N
MW283.31 g/mol
LogP3.73
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate

ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate (PubChem CID 22479740) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate
PubChem CID22479740
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Nameethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C16H14FN3O/c1-2-21-16(18)11-5-8-14-13(9-11)15(20-19-14)10-3-6-12(17)7-4-10/h3-9,18H,2H2,1H3,(H,19,20)/b18-16-
InChIKeyBEUKCAXIHTYYLF-VLGSPTGOSA-N
XLogP3.73
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.73
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 3-(4-fluorophenyl)-1H-indazole-5-carboximidate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate (CID 22479740) is ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate is [H]/N=C(\OCC)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate?
The InChIKey is BEUKCAXIHTYYLF-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-2-21-16(18)11-5-8-14-13(9-11)15(20-19-14)10-3-6-12(17)7-4-10/h3-9,18H,2H2,1H3,(H,19,20)/b18-16-.
What are the key properties of ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate?
ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate has a molecular weight of 283.31 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboximidate is sourced from PubChem (CID 22479740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).