4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine

C13H15ClFN3O — CID 55045201

IUPAC4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine
SMILESCNc1c(COc2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C13H15ClFN3O/c1-8-10(13(16-2)18(3)17-8)7-19-12-5-4-9(15)6-11(12)14/h4-6,16H,7H2,1-3H3
InChIKeyHBYAGSQYVQDJMT-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.14
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine

4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine (PubChem CID 55045201) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine
PubChem CID55045201
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine
SMILESCNc1c(COc2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C13H15ClFN3O/c1-8-10(13(16-2)18(3)17-8)7-19-12-5-4-9(15)6-11(12)14/h4-6,16H,7H2,1-3H3
InChIKeyHBYAGSQYVQDJMT-UHFFFAOYSA-N
XLogP3.14
TPSA39.08 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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine?
The IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine (CID 55045201) is 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine?
The canonical SMILES for 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine is CNc1c(COc2ccc(F)cc2Cl)c(C)nn1C.
What is the InChIKey of 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine?
The InChIKey is HBYAGSQYVQDJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-8-10(13(16-2)18(3)17-8)7-19-12-5-4-9(15)6-11(12)14/h4-6,16H,7H2,1-3H3.
What are the key properties of 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine?
4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine has a molecular weight of 283.73 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenoxy)methyl]-N,1,3-trimethylpyrazol-5-amine is sourced from PubChem (CID 55045201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).