5-nitro-2-(4-phenylbutyl)indazole

C17H17N3O2 — CID 66776382

IUPAC5-nitro-2-(4-phenylbutyl)indazole
SMILESO=[N+]([O-])c1ccc2nn(CCCCc3ccccc3)cc2c1
InChIInChI=1S/C17H17N3O2/c21-20(22)16-9-10-17-15(12-16)13-19(18-17)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2
InChIKeyUYRLFOWOEUXAQO-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.97
Rot. Bonds6

About 5-nitro-2-(4-phenylbutyl)indazole

5-nitro-2-(4-phenylbutyl)indazole (PubChem CID 66776382) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-nitro-2-(4-phenylbutyl)indazole.

Molecular Properties

Compound Name5-nitro-2-(4-phenylbutyl)indazole
PubChem CID66776382
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name5-nitro-2-(4-phenylbutyl)indazole
SMILESO=[N+]([O-])c1ccc2nn(CCCCc3ccccc3)cc2c1
InChIInChI=1S/C17H17N3O2/c21-20(22)16-9-10-17-15(12-16)13-19(18-17)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2
InChIKeyUYRLFOWOEUXAQO-UHFFFAOYSA-N
XLogP3.97
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
CID 114334396
4-[2-(5-nitroindazol-2-yl)ethyl]morpholine
CID 23936574
2-(5-nitroindazol-2-yl)ethyl methanesulfonate
CID 118253023
2-(2-phenylethyl)indazole-5-carboxylic acid
CID 169188070
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
5-benzyl-5-[[4-[2-(5-nitroindazol-2-yl)ethoxy]phenyl]methyl]-1,3-oxazolidine-2,4-dione
CID 46176151
trimethyl-[2-[(5-nitroindazol-2-yl)methoxy]ethyl]silane
CID 11637903
methyl 2-(3-phenylpropyl)indazole-6-carboxylate
CID 24953212
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
2-(2-phenylethyl)indazole-6-carboxylic acid
CID 176884936

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-phenylbutyl)indazole?
The IUPAC name of 5-nitro-2-(4-phenylbutyl)indazole (CID 66776382) is 5-nitro-2-(4-phenylbutyl)indazole.
What is the SMILES notation for 5-nitro-2-(4-phenylbutyl)indazole?
The canonical SMILES for 5-nitro-2-(4-phenylbutyl)indazole is O=[N+]([O-])c1ccc2nn(CCCCc3ccccc3)cc2c1.
What is the InChIKey of 5-nitro-2-(4-phenylbutyl)indazole?
The InChIKey is UYRLFOWOEUXAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-20(22)16-9-10-17-15(12-16)13-19(18-17)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2.
What are the key properties of 5-nitro-2-(4-phenylbutyl)indazole?
5-nitro-2-(4-phenylbutyl)indazole has a molecular weight of 295.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-phenylbutyl)indazole is sourced from PubChem (CID 66776382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).