5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline

C13H16BrN3O — CID 114252449

IUPAC5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
SMILESCc1ccc(OCc2c(Br)c(C)nn2C)cc1N
InChIInChI=1S/C13H16BrN3O/c1-8-4-5-10(6-11(8)15)18-7-12-13(14)9(2)16-17(12)3/h4-6H,7,15H2,1-3H3
InChIKeyVEUILOCHNOPJPJ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.96
Rot. Bonds3

About 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline

5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline (PubChem CID 114252449) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline.

Molecular Properties

Compound Name5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
PubChem CID114252449
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
SMILESCc1ccc(OCc2c(Br)c(C)nn2C)cc1N
InChIInChI=1S/C13H16BrN3O/c1-8-4-5-10(6-11(8)15)18-7-12-13(14)9(2)16-17(12)3/h4-6H,7,15H2,1-3H3
InChIKeyVEUILOCHNOPJPJ-UHFFFAOYSA-N
XLogP2.96
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.96
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

4-bromo-1,3-dimethyl-5-[(1-methylpyrazol-4-yl)oxymethyl]pyrazole
CID 116794058
4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one
CID 107684192
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-methoxyaniline
CID 103201314
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
CID 106955563
4-[(3,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazol-5-amine
CID 62194237
4-bromo-5-[(1-ethylpyrazol-4-yl)oxymethyl]-1,3-dimethylpyrazole
CID 116804551
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
CID 115962382
2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline
CID 102902429
4-bromo-5-[(4-ethyl-2-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 107667685
4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
CID 107098457

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline?
The IUPAC name of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline (CID 114252449) is 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline.
What is the SMILES notation for 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline?
The canonical SMILES for 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline is Cc1ccc(OCc2c(Br)c(C)nn2C)cc1N.
What is the InChIKey of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline?
The InChIKey is VEUILOCHNOPJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8-4-5-10(6-11(8)15)18-7-12-13(14)9(2)16-17(12)3/h4-6H,7,15H2,1-3H3.
What are the key properties of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline?
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline has a molecular weight of 310.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline is sourced from PubChem (CID 114252449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).