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

C11H12BrN3 — CID 12746688

IUPAC4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
SMILESCc1cc(C)n(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C11H12BrN3/c1-7-5-8(2)15(14-7)11-6-9(12)3-4-10(11)13/h3-6H,13H2,1-2H3
InChIKeySRBRHQYASYCNEN-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.83
Rot. Bonds1

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

4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline (PubChem CID 12746688) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
PubChem CID12746688
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
SMILESCc1cc(C)n(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C11H12BrN3/c1-7-5-8(2)15(14-7)11-6-9(12)3-4-10(11)13/h3-6H,13H2,1-2H3
InChIKeySRBRHQYASYCNEN-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.83
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 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline?
The IUPAC name of 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline (CID 12746688) is 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline.
What is the SMILES notation for 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline?
The canonical SMILES for 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline is Cc1cc(C)n(-c2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline?
The InChIKey is SRBRHQYASYCNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-7-5-8(2)15(14-7)11-6-9(12)3-4-10(11)13/h3-6H,13H2,1-2H3.
What are the key properties of 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline?
4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline has a molecular weight of 266.14 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline is sourced from PubChem (CID 12746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).