3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline

C12H11BrF3N3O — CID 23139522

IUPAC3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H11BrF3N3O/c1-19-10(9(13)11(18-19)12(14,15)16)7-5-6(17)3-4-8(7)20-2/h3-5H,17H2,1-2H3
InChIKeyACYVTBQNRDKGFF-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.46
Rot. Bonds2

About 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline

3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline (PubChem CID 23139522) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline
PubChem CID23139522
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H11BrF3N3O/c1-19-10(9(13)11(18-19)12(14,15)16)7-5-6(17)3-4-8(7)20-2/h3-5H,17H2,1-2H3
InChIKeyACYVTBQNRDKGFF-UHFFFAOYSA-N
XLogP3.46
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-(3,5-Bis-trifluoromethyl-phenyl)-3-[3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11656729
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 11684204
1-[3-(4-Bromo-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11719283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11750471
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-methoxy-phenyl)-urea
CID 11774776
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 46233391
4-Bromo-3-(4-methoxyphenyl)-1-methyl-5-phenylpyrazole
CID 101795974

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
The IUPAC name of 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline (CID 23139522) is 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline.
What is the SMILES notation for 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
The canonical SMILES for 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline is COc1ccc(N)cc1-c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
The InChIKey is ACYVTBQNRDKGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-19-10(9(13)11(18-19)12(14,15)16)7-5-6(17)3-4-8(7)20-2/h3-5H,17H2,1-2H3.
What are the key properties of 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline has a molecular weight of 350.14 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline is sourced from PubChem (CID 23139522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).