2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole

C17H17N3O4 — CID 127031224

IUPAC2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole
SMILESCOCCOc1c2cc([N+](=O)[O-])ccc2nn1Cc1ccccc1
InChIInChI=1S/C17H17N3O4/c1-23-9-10-24-17-15-11-14(20(21)22)7-8-16(15)18-19(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyBUXHEUKMKAONOA-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.02
Rot. Bonds7

About 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole

2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole (PubChem CID 127031224) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole.

Molecular Properties

Compound Name2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole
PubChem CID127031224
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole
SMILESCOCCOc1c2cc([N+](=O)[O-])ccc2nn1Cc1ccccc1
InChIInChI=1S/C17H17N3O4/c1-23-9-10-24-17-15-11-14(20(21)22)7-8-16(15)18-19(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyBUXHEUKMKAONOA-UHFFFAOYSA-N
XLogP3.02
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.02
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'}

Analyze 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzydamine
CID 12555
Benzydamine Hydrochloride
CID 65464
Bendazac
CID 2313
Acetic acid, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-, sodium salt (1:1)
CID 23662369
N,N-dimethyl-3-(1-phenylindazol-3-yl)oxypropan-1-amine
CID 200264
1-Benzyl-3-benzyloxy-5-nitro-indazole
CID 386338
3,4-dihydro-2H-[1,3]oxazino[3,2-b]indazole
CID 13664293
1-(4-Methoxybenzyl)-3-((4-methoxybenzyl)oxy)-1H-indazole
CID 51357040
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole?
The IUPAC name of 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole (CID 127031224) is 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole.
What is the SMILES notation for 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole?
The canonical SMILES for 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole is COCCOc1c2cc([N+](=O)[O-])ccc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole?
The InChIKey is BUXHEUKMKAONOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-9-10-24-17-15-11-14(20(21)22)7-8-16(15)18-19(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole?
2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole has a molecular weight of 327.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-methoxyethoxy)-5-nitroindazole is sourced from PubChem (CID 127031224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).