3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine

C19H21FN4O3 — CID 70686179

IUPAC3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nn(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H21FN4O3/c1-22(2)10-5-11-27-19-16-12-15(24(25)26)8-9-18(16)23(21-19)13-14-6-3-4-7-17(14)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyQIBQTZCNHZKHNL-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.46
Rot. Bonds8

About 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine

3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 70686179) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID70686179
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nn(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H21FN4O3/c1-22(2)10-5-11-27-19-16-12-15(24(25)26)8-9-18(16)23(21-19)13-14-6-3-4-7-17(14)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyQIBQTZCNHZKHNL-UHFFFAOYSA-N
XLogP3.46
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.46
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-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine (CID 70686179) is 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine is CN(C)CCCOc1nn(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is QIBQTZCNHZKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-22(2)10-5-11-27-19-16-12-15(24(25)26)8-9-18(16)23(21-19)13-14-6-3-4-7-17(14)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine?
3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 372.40 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 70686179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).