5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine

C12H13BrFN3O — CID 66016663

IUPAC5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)c(Oc2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C12H13BrFN3O/c1-3-10-11(15)12(17(2)16-10)18-7-4-5-8(13)9(14)6-7/h4-6H,3,15H2,1-2H3
InChIKeyNAHFUIWRIMCECY-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.26
Rot. Bonds3

About 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine

5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine (PubChem CID 66016663) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
PubChem CID66016663
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)c(Oc2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C12H13BrFN3O/c1-3-10-11(15)12(17(2)16-10)18-7-4-5-8(13)9(14)6-7/h4-6H,3,15H2,1-2H3
InChIKeyNAHFUIWRIMCECY-UHFFFAOYSA-N
XLogP3.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
The IUPAC name of 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine (CID 66016663) is 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine.
What is the SMILES notation for 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
The canonical SMILES for 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine is CCc1nn(C)c(Oc2ccc(Br)c(F)c2)c1N.
What is the InChIKey of 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
The InChIKey is NAHFUIWRIMCECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-3-10-11(15)12(17(2)16-10)18-7-4-5-8(13)9(14)6-7/h4-6H,3,15H2,1-2H3.
What are the key properties of 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine has a molecular weight of 314.16 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine is sourced from PubChem (CID 66016663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).