3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine

C22H25FN4O3 — CID 22902391

IUPAC3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCN(CCCOc1cc(-c2ccccc2F)nn1C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25FN4O3/c1-25(14-12-17-8-10-18(11-9-17)27(28)29)13-5-15-30-22-16-21(24-26(22)2)19-6-3-4-7-20(19)23/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyILEQRAVMZHGUBC-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.08
Rot. Bonds10

About 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine

3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine (PubChem CID 22902391) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
PubChem CID22902391
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCN(CCCOc1cc(-c2ccccc2F)nn1C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25FN4O3/c1-25(14-12-17-8-10-18(11-9-17)27(28)29)13-5-15-30-22-16-21(24-26(22)2)19-6-3-4-7-20(19)23/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyILEQRAVMZHGUBC-UHFFFAOYSA-N
XLogP4.08
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.08
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-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine (CID 22902391) is 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine is CN(CCCOc1cc(-c2ccccc2F)nn1C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is ILEQRAVMZHGUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-25(14-12-17-8-10-18(11-9-17)27(28)29)13-5-15-30-22-16-21(24-26(22)2)19-6-3-4-7-20(19)23/h3-4,6-11,16H,5,12-15H2,1-2H3.
What are the key properties of 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 412.47 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 22902391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).