5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride

C19H23ClN4O3 — CID 162651124

IUPAC5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
SMILESCl.NCCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H22N4O3.ClH/c20-11-5-2-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(21-19)14-15-7-3-1-4-8-15;/h1,3-4,7-10,13H,2,5-6,11-12,14,20H2;1H
InChIKeyOHCFVQJSMFKBJA-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.92
Rot. Bonds9

About 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride

5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride (PubChem CID 162651124) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride.

Molecular Properties

Compound Name5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
PubChem CID162651124
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
SMILESCl.NCCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H22N4O3.ClH/c20-11-5-2-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(21-19)14-15-7-3-1-4-8-15;/h1,3-4,7-10,13H,2,5-6,11-12,14,20H2;1H
InChIKeyOHCFVQJSMFKBJA-UHFFFAOYSA-N
XLogP3.92
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162669687
3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 70686179
5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
CID 46228363
ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
CID 110188874
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-benzyl-3-[3-(dimethylamino)propoxy]indazol-5-ol
CID 125299062
2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N-pyridin-4-ylacetamide
CID 67697925
1-benzyl-5-methyl-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162338049
[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169664
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
CID 110169592
3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 12555
3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 71313729

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride?
The IUPAC name of 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride (CID 162651124) is 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride.
What is the SMILES notation for 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride?
The canonical SMILES for 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride is Cl.NCCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride?
The InChIKey is OHCFVQJSMFKBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c20-11-5-2-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(21-19)14-15-7-3-1-4-8-15;/h1,3-4,7-10,13H,2,5-6,11-12,14,20H2;1H.
What are the key properties of 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride?
5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride is sourced from PubChem (CID 162651124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).