4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole

C12H9Br2F3N2 — CID 113420796

IUPAC4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(Br)ccc1-n1ncc(CBr)c1C(F)(F)F
InChIInChI=1S/C12H9Br2F3N2/c1-7-4-9(14)2-3-10(7)19-11(12(15,16)17)8(5-13)6-18-19/h2-4,6H,5H2,1H3
InChIKeyUTXLRSOQLDJGHC-UHFFFAOYSA-N
MW398.02 g/mol
LogP4.86
Rot. Bonds2

About 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole

4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 113420796) has the molecular formula C12H9Br2F3N2 and a molecular weight of 398.02 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID113420796
Molecular FormulaC12H9Br2F3N2
Molecular Weight398.02 g/mol
Exact Mass395.91
IUPAC Name4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(Br)ccc1-n1ncc(CBr)c1C(F)(F)F
InChIInChI=1S/C12H9Br2F3N2/c1-7-4-9(14)2-3-10(7)19-11(12(15,16)17)8(5-13)6-18-19/h2-4,6H,5H2,1H3
InChIKeyUTXLRSOQLDJGHC-UHFFFAOYSA-N
XLogP4.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.02
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 104509084
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole
CID 66439477
4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole
CID 66437277
5-bromo-2-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 66439480
[1-(4-bromo-2-methylphenyl)-5-methylpyrazol-4-yl]methanamine
CID 82307236
4-(bromomethyl)-1-(2,4-dimethylphenyl)-5-ethylpyrazole
CID 66437059
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 66441171
1-(4-bromo-2-methylphenyl)-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
CID 104509024
[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 66440508
[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 82527684
N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66442319

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole (CID 113420796) is 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole is Cc1cc(Br)ccc1-n1ncc(CBr)c1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is UTXLRSOQLDJGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F3N2/c1-7-4-9(14)2-3-10(7)19-11(12(15,16)17)8(5-13)6-18-19/h2-4,6H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 398.02 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 113420796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).