5-bromo-1-methyl-3-(trifluoromethyl)pyrazole

C5H4BrF3N2 — CID 12035665

IUPAC5-bromo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C5H4BrF3N2/c1-11-4(6)2-3(10-11)5(7,8)9/h2H,1H3
InChIKeyHBGAUXPKRSEUFW-UHFFFAOYSA-N
MW229.00 g/mol
LogP2.20
Rot. Bonds

About 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole

5-bromo-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 12035665) has the molecular formula C5H4BrF3N2 and a molecular weight of 229.00 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID12035665
Molecular FormulaC5H4BrF3N2
Molecular Weight229.00 g/mol
Exact Mass227.95
IUPAC Name5-bromo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C5H4BrF3N2/c1-11-4(6)2-3(10-11)5(7,8)9/h2H,1H3
InChIKeyHBGAUXPKRSEUFW-UHFFFAOYSA-N
XLogP2.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole (CID 12035665) is 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1Br.
What is the InChIKey of 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is HBGAUXPKRSEUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2/c1-11-4(6)2-3(10-11)5(7,8)9/h2H,1H3.
What are the key properties of 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
5-bromo-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 229.00 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 12035665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).