5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline

C13H15BrFN3 — CID 66112125

IUPAC5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline
SMILESCCc1c(C)nn(-c2cc(F)c(Br)cc2N)c1C
InChIInChI=1S/C13H15BrFN3/c1-4-9-7(2)17-18(8(9)3)13-6-11(15)10(14)5-12(13)16/h5-6H,4,16H2,1-3H3
InChIKeyTUSSQHDSRDWHJC-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.54
Rot. Bonds2

About 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline

5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline (PubChem CID 66112125) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline
PubChem CID66112125
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline
SMILESCCc1c(C)nn(-c2cc(F)c(Br)cc2N)c1C
InChIInChI=1S/C13H15BrFN3/c1-4-9-7(2)17-18(8(9)3)13-6-11(15)10(14)5-12(13)16/h5-6H,4,16H2,1-3H3
InChIKeyTUSSQHDSRDWHJC-UHFFFAOYSA-N
XLogP3.54
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline?
The IUPAC name of 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline (CID 66112125) is 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline is CCc1c(C)nn(-c2cc(F)c(Br)cc2N)c1C.
What is the InChIKey of 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline?
The InChIKey is TUSSQHDSRDWHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-4-9-7(2)17-18(8(9)3)13-6-11(15)10(14)5-12(13)16/h5-6H,4,16H2,1-3H3.
What are the key properties of 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline?
5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline has a molecular weight of 312.19 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline is sourced from PubChem (CID 66112125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).