5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline

C13H15BrFN3O — CID 103482784

IUPAC5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline
SMILESCCc1cc(COc2cc(F)c(Br)cc2N)n(C)n1
InChIInChI=1S/C13H15BrFN3O/c1-3-8-4-9(18(2)17-8)7-19-13-6-11(15)10(14)5-12(13)16/h4-6H,3,7,16H2,1-2H3
InChIKeyPNZZJBNQYQEDBO-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.05
Rot. Bonds4

About 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline

5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline (PubChem CID 103482784) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline
PubChem CID103482784
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline
SMILESCCc1cc(COc2cc(F)c(Br)cc2N)n(C)n1
InChIInChI=1S/C13H15BrFN3O/c1-3-8-4-9(18(2)17-8)7-19-13-6-11(15)10(14)5-12(13)16/h4-6H,3,7,16H2,1-2H3
InChIKeyPNZZJBNQYQEDBO-UHFFFAOYSA-N
XLogP3.05
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline?
The IUPAC name of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline (CID 103482784) is 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline is CCc1cc(COc2cc(F)c(Br)cc2N)n(C)n1.
What is the InChIKey of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline?
The InChIKey is PNZZJBNQYQEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-3-8-4-9(18(2)17-8)7-19-13-6-11(15)10(14)5-12(13)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline?
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline has a molecular weight of 328.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline is sourced from PubChem (CID 103482784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).