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

C12H13BrFN3O — CID 81322300

IUPAC5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine
SMILESCCn1nc(C)c(N)c1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C12H13BrFN3O/c1-3-17-12(11(15)7(2)16-17)18-10-5-8(13)4-9(14)6-10/h4-6H,3,15H2,1-2H3
InChIKeyNLAZJKBMEXMQOA-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.49
Rot. Bonds3

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

5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine (PubChem CID 81322300) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine.

Molecular Properties

Compound Name5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine
PubChem CID81322300
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine
SMILESCCn1nc(C)c(N)c1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C12H13BrFN3O/c1-3-17-12(11(15)7(2)16-17)18-10-5-8(13)4-9(14)6-10/h4-6H,3,15H2,1-2H3
InChIKeyNLAZJKBMEXMQOA-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine?
The IUPAC name of 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine (CID 81322300) is 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine.
What is the SMILES notation for 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine?
The canonical SMILES for 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine is CCn1nc(C)c(N)c1Oc1cc(F)cc(Br)c1.
What is the InChIKey of 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine?
The InChIKey is NLAZJKBMEXMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-3-17-12(11(15)7(2)16-17)18-10-5-8(13)4-9(14)6-10/h4-6H,3,15H2,1-2H3.
What are the key properties of 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine?
5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine has a molecular weight of 314.16 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-fluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine is sourced from PubChem (CID 81322300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).