1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole

C25H19N3O3 — CID 51357044

IUPAC1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1
InChIInChI=1S/C25H19N3O3/c29-28(30)22-12-13-24-23(15-22)25(26-27(24)16-18-6-2-1-3-7-18)31-17-19-10-11-20-8-4-5-9-21(20)14-19/h1-15H,16-17H2
InChIKeyQTJUKEFFXJKADG-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.72
Rot. Bonds6

About 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole

1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole (PubChem CID 51357044) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole.

Molecular Properties

Compound Name1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
PubChem CID51357044
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1
InChIInChI=1S/C25H19N3O3/c29-28(30)22-12-13-24-23(15-22)25(26-27(24)16-18-6-2-1-3-7-18)31-17-19-10-11-20-8-4-5-9-21(20)14-19/h1-15H,16-17H2
InChIKeyQTJUKEFFXJKADG-UHFFFAOYSA-N
XLogP5.72
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole?
The IUPAC name of 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole (CID 51357044) is 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole.
What is the SMILES notation for 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole?
The canonical SMILES for 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole?
The InChIKey is QTJUKEFFXJKADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-28(30)22-12-13-24-23(15-22)25(26-27(24)16-18-6-2-1-3-7-18)31-17-19-10-11-20-8-4-5-9-21(20)14-19/h1-15H,16-17H2.
What are the key properties of 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole?
1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole has a molecular weight of 409.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole is sourced from PubChem (CID 51357044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).