3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole

C23H23N3O3 — CID 51357043

IUPAC3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole
SMILESCCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H23N3O3/c1-2-3-6-13-25-22-12-11-20(26(27)28)15-21(22)23(24-25)29-16-17-9-10-18-7-4-5-8-19(18)14-17/h4-5,7-12,14-15H,2-3,6,13,16H2,1H3
InChIKeyNVAPCERQXKPLTK-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.87
Rot. Bonds8

About 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole

3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole (PubChem CID 51357043) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole
PubChem CID51357043
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole
SMILESCCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H23N3O3/c1-2-3-6-13-25-22-12-11-20(26(27)28)15-21(22)23(24-25)29-16-17-9-10-18-7-4-5-8-19(18)14-17/h4-5,7-12,14-15H,2-3,6,13,16H2,1H3
InChIKeyNVAPCERQXKPLTK-UHFFFAOYSA-N
XLogP5.87
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-Benzyl-3-benzyloxy-5-nitro-indazole
CID 386338
1-Benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
CID 51357044
5-Nitro-3-pentoxy-1-pentylindazole
CID 51357316
1-Methyl-3-(naphthalen-1-ylmethoxy)-5-nitroindazole
CID 51357318
4-[2-[3-(Naphthalen-2-ylmethoxy)-5-nitroindazol-1-yl]ethyl]morpholine
CID 51357319
3-(Naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
CID 51357595
3-(Naphthalen-2-ylmethoxy)-1-(2-piperidin-1-ylethyl)indazol-5-amine
CID 51357599
3-[(4-Methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
CID 51357600
3-(Naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole
CID 51357867
3-(Naphthalen-2-ylmethoxy)-1-(2-piperidin-1-ylethyl)indazole
CID 76317913
3-(Naphthalen-1-ylmethoxy)-1-(2-piperidin-1-ylethyl)indazole
CID 76321623
3-(Naphthalen-2-ylmethoxy)-5-nitro-1-(2-piperidin-1-ylethyl)indazole
CID 76328792

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole (CID 51357043) is 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole is CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole?
The InChIKey is NVAPCERQXKPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-3-6-13-25-22-12-11-20(26(27)28)15-21(22)23(24-25)29-16-17-9-10-18-7-4-5-8-19(18)14-17/h4-5,7-12,14-15H,2-3,6,13,16H2,1H3.
What are the key properties of 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole?
3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole has a molecular weight of 389.46 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-5-nitro-1-pentylindazole is sourced from PubChem (CID 51357043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).