3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline

C10H9BrFN3 — CID 58727644

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline
SMILESCn1ncc(Br)c1-c1cc(N)cc(F)c1
InChIInChI=1S/C10H9BrFN3/c1-15-10(9(11)5-14-15)6-2-7(12)4-8(13)3-6/h2-5H,13H2,1H3
InChIKeyUTWXRRYHFHJFSA-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.57
Rot. Bonds1

About 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline

3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline (PubChem CID 58727644) has the molecular formula C10H9BrFN3 and a molecular weight of 270.11 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline
PubChem CID58727644
Molecular FormulaC10H9BrFN3
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline
SMILESCn1ncc(Br)c1-c1cc(N)cc(F)c1
InChIInChI=1S/C10H9BrFN3/c1-15-10(9(11)5-14-15)6-2-7(12)4-8(13)3-6/h2-5H,13H2,1H3
InChIKeyUTWXRRYHFHJFSA-UHFFFAOYSA-N
XLogP2.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.57
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 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline (CID 58727644) is 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline is Cn1ncc(Br)c1-c1cc(N)cc(F)c1.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline?
The InChIKey is UTWXRRYHFHJFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c1-15-10(9(11)5-14-15)6-2-7(12)4-8(13)3-6/h2-5H,13H2,1H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline?
3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline has a molecular weight of 270.11 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-5-fluoroaniline is sourced from PubChem (CID 58727644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).