3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole

C21H14FN3O2 — CID 22480184

IUPAC3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole
SMILESO=[N+]([O-])c1cccc(/C=C/c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c1
InChIInChI=1S/C21H14FN3O2/c22-17-9-7-16(8-10-17)21-19-13-15(6-11-20(19)23-24-21)5-4-14-2-1-3-18(12-14)25(26)27/h1-13H,(H,23,24)/b5-4+
InChIKeyISWUVPOUIMHFBC-SNAWJCMRSA-N
MW359.36 g/mol
LogP5.45
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole

3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole (PubChem CID 22480184) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole
PubChem CID22480184
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole
SMILESO=[N+]([O-])c1cccc(/C=C/c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c1
InChIInChI=1S/C21H14FN3O2/c22-17-9-7-16(8-10-17)21-19-13-15(6-11-20(19)23-24-21)5-4-14-2-1-3-18(12-14)25(26)27/h1-13H,(H,23,24)/b5-4+
InChIKeyISWUVPOUIMHFBC-SNAWJCMRSA-N
XLogP5.45
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole (CID 22480184) is 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole is O=[N+]([O-])c1cccc(/C=C/c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole?
The InChIKey is ISWUVPOUIMHFBC-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-17-9-7-16(8-10-17)21-19-13-15(6-11-20(19)23-24-21)5-4-14-2-1-3-18(12-14)25(26)27/h1-13H,(H,23,24)/b5-4+.
What are the key properties of 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole?
3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole has a molecular weight of 359.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indazole is sourced from PubChem (CID 22480184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).