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

C23H28FN3O — CID 22902349

IUPAC3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCc1cccc(CCN(C)CCCOc2cc(-c3ccccc3F)nn2C)c1
InChIInChI=1S/C23H28FN3O/c1-18-8-6-9-19(16-18)12-14-26(2)13-7-15-28-23-17-22(25-27(23)3)20-10-4-5-11-21(20)24/h4-6,8-11,16-17H,7,12-15H2,1-3H3
InChIKeyCEZSDTZHBPDBOW-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.48
Rot. Bonds9

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

3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine (PubChem CID 22902349) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine
PubChem CID22902349
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCc1cccc(CCN(C)CCCOc2cc(-c3ccccc3F)nn2C)c1
InChIInChI=1S/C23H28FN3O/c1-18-8-6-9-19(16-18)12-14-26(2)13-7-15-28-23-17-22(25-27(23)3)20-10-4-5-11-21(20)24/h4-6,8-11,16-17H,7,12-15H2,1-3H3
InChIKeyCEZSDTZHBPDBOW-UHFFFAOYSA-N
XLogP4.48
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine (CID 22902349) is 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine is Cc1cccc(CCN(C)CCCOc2cc(-c3ccccc3F)nn2C)c1.
What is the InChIKey of 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is CEZSDTZHBPDBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-18-8-6-9-19(16-18)12-14-26(2)13-7-15-28-23-17-22(25-27(23)3)20-10-4-5-11-21(20)24/h4-6,8-11,16-17H,7,12-15H2,1-3H3.
What are the key properties of 3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine?
3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(3-methylphenyl)ethyl]propan-1-amine has a molecular weight of 381.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 22902349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).