3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline

C11H9BrF3N3O — CID 87857874

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OC(F)(F)F
InChIInChI=1S/C11H9BrF3N3O/c1-18-10(8(12)5-17-18)7-4-6(16)2-3-9(7)19-11(13,14)15/h2-5H,16H2,1H3
InChIKeyXFQGUUBZRDVSJT-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.33
Rot. Bonds2

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline

3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline (PubChem CID 87857874) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline
PubChem CID87857874
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OC(F)(F)F
InChIInChI=1S/C11H9BrF3N3O/c1-18-10(8(12)5-17-18)7-4-6(16)2-3-9(7)19-11(13,14)15/h2-5H,16H2,1H3
InChIKeyXFQGUUBZRDVSJT-UHFFFAOYSA-N
XLogP3.33
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.33
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 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline (CID 87857874) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline is Cn1ncc(Br)c1-c1cc(N)ccc1OC(F)(F)F.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline?
The InChIKey is XFQGUUBZRDVSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-18-10(8(12)5-17-18)7-4-6(16)2-3-9(7)19-11(13,14)15/h2-5H,16H2,1H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline?
3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline has a molecular weight of 336.11 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 87857874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).