4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline

C13H13BrF3N3 — CID 81116643

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1nn(Cc2ccc(N)cc2C(F)(F)F)c(C)c1Br
InChIInChI=1S/C13H13BrF3N3/c1-7-12(14)8(2)20(19-7)6-9-3-4-10(18)5-11(9)13(15,16)17/h3-5H,6,18H2,1-2H3
InChIKeyMGAWATDJAOIZIB-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.91
Rot. Bonds2

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81116643) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID81116643
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1nn(Cc2ccc(N)cc2C(F)(F)F)c(C)c1Br
InChIInChI=1S/C13H13BrF3N3/c1-7-12(14)8(2)20(19-7)6-9-3-4-10(18)5-11(9)13(15,16)17/h3-5H,6,18H2,1-2H3
InChIKeyMGAWATDJAOIZIB-UHFFFAOYSA-N
XLogP3.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline
CID 4307928
3-(4-bromo-2-methylpyrazol-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 9978021
1-benzyl-4-bromo-3,5-dimethyl-1H-pyrazole
CID 12203513
1-Benzyl-5-bromo-3-trifluoromethylpyrazole
CID 129739347
3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole
CID 134862148
3-(4-Bromophenyl)-5-(1,1-difluoroethyl)-1-methylpyrazole
CID 134862272
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methylphenyl)propanamide
CID 6499796
3-(4-Bromo-1-ethyl-1H-pyrazol-3-yl)aniline
CID 57548018
1-Benzyl-3-bromo-5-methylpyrazole
CID 138980606
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 71884389
N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-difluoroaniline
CID 9975987
3-(4-bromo-1-methylpyrazol-5-yl)-N-(4-fluorophenyl)aniline
CID 10043217

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 81116643) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline is Cc1nn(Cc2ccc(N)cc2C(F)(F)F)c(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is MGAWATDJAOIZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-7-12(14)8(2)20(19-7)6-9-3-4-10(18)5-11(9)13(15,16)17/h3-5H,6,18H2,1-2H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 348.17 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81116643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).