3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride

C19H23ClN4O3 — CID 3028876

IUPAC3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C19H22N4O3.ClH/c1-21(2)11-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(20-19)14-15-7-4-3-5-8-15;/h3-5,7-10,13H,6,11-12,14H2,1-2H3;1H
InChIKeyJYMCGKDJPCEFHZ-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.75
Rot. Bonds8

About 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride

3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3028876) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3028876
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C19H22N4O3.ClH/c1-21(2)11-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(20-19)14-15-7-4-3-5-8-15;/h3-5,7-10,13H,6,11-12,14H2,1-2H3;1H
InChIKeyJYMCGKDJPCEFHZ-UHFFFAOYSA-N
XLogP3.75
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride (CID 3028876) is 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl.
What is the InChIKey of 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is JYMCGKDJPCEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c1-21(2)11-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(20-19)14-15-7-4-3-5-8-15;/h3-5,7-10,13H,6,11-12,14H2,1-2H3;1H.
What are the key properties of 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride?
3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3028876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).