2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine

C13H15ClFN3O — CID 82726959

IUPAC2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(Oc2ccc(Cl)c(F)c2)c1CCN
InChIInChI=1S/C13H15ClFN3O/c1-8-10(5-6-16)13(18(2)17-8)19-9-3-4-11(14)12(15)7-9/h3-4,7H,5-6,16H2,1-2H3
InChIKeyZSRZOBJSOXGDIU-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.81
Rot. Bonds4

About 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine

2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine (PubChem CID 82726959) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine
PubChem CID82726959
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(Oc2ccc(Cl)c(F)c2)c1CCN
InChIInChI=1S/C13H15ClFN3O/c1-8-10(5-6-16)13(18(2)17-8)19-9-3-4-11(14)12(15)7-9/h3-4,7H,5-6,16H2,1-2H3
InChIKeyZSRZOBJSOXGDIU-UHFFFAOYSA-N
XLogP2.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine (CID 82726959) is 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine is Cc1nn(C)c(Oc2ccc(Cl)c(F)c2)c1CCN.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine?
The InChIKey is ZSRZOBJSOXGDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-8-10(5-6-16)13(18(2)17-8)19-9-3-4-11(14)12(15)7-9/h3-4,7H,5-6,16H2,1-2H3.
What are the key properties of 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine?
2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine has a molecular weight of 283.73 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 82726959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).