3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole

C17H16FN3O4 — CID 22479987

IUPAC3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
SMILESCOCCOCn1nc(-c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H16FN3O4/c1-24-8-9-25-11-20-16-7-6-14(21(22)23)10-15(16)17(19-20)12-2-4-13(18)5-3-12/h2-7,10H,8-9,11H2,1H3
InChIKeyJHAKMKWKYFWBBD-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.37
Rot. Bonds7

About 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole

3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole (PubChem CID 22479987) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
PubChem CID22479987
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
SMILESCOCCOCn1nc(-c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H16FN3O4/c1-24-8-9-25-11-20-16-7-6-14(21(22)23)10-15(16)17(19-20)12-2-4-13(18)5-3-12/h2-7,10H,8-9,11H2,1H3
InChIKeyJHAKMKWKYFWBBD-UHFFFAOYSA-N
XLogP3.37
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole (CID 22479987) is 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole is COCCOCn1nc(-c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole?
The InChIKey is JHAKMKWKYFWBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-24-8-9-25-11-20-16-7-6-14(21(22)23)10-15(16)17(19-20)12-2-4-13(18)5-3-12/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole?
3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole has a molecular weight of 345.33 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole is sourced from PubChem (CID 22479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).