3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole

C24H24N4O3 — CID 51357595

IUPAC3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIInChI=1S/C24H24N4O3/c29-28(30)20-10-11-23-22(16-20)24(25-27(23)15-14-26-12-3-4-13-26)31-17-19-8-5-7-18-6-1-2-9-21(18)19/h1-2,5-11,16H,3-4,12-15,17H2
InChIKeyWIAPWRWFWPMXNO-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.77
Rot. Bonds7

About 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole

3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole (PubChem CID 51357595) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
PubChem CID51357595
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIInChI=1S/C24H24N4O3/c29-28(30)20-10-11-23-22(16-20)24(25-27(23)15-14-26-12-3-4-13-26)31-17-19-8-5-7-18-6-1-2-9-21(18)19/h1-2,5-11,16H,3-4,12-15,17H2
InChIKeyWIAPWRWFWPMXNO-UHFFFAOYSA-N
XLogP4.77
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole?
The IUPAC name of 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole (CID 51357595) is 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole.
What is the SMILES notation for 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole?
The canonical SMILES for 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1.
What is the InChIKey of 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole?
The InChIKey is WIAPWRWFWPMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-28(30)20-10-11-23-22(16-20)24(25-27(23)15-14-26-12-3-4-13-26)31-17-19-8-5-7-18-6-1-2-9-21(18)19/h1-2,5-11,16H,3-4,12-15,17H2.
What are the key properties of 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole?
3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole has a molecular weight of 416.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole is sourced from PubChem (CID 51357595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).