3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole

C5H4BrF3N2 — CID 125448910

IUPAC3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(Br)c1C(F)(F)F
InChIInChI=1S/C5H4BrF3N2/c1-2-3(5(7,8)9)4(6)11-10-2/h1H3,(H,10,11)
InChIKeyPNTYIKUQBSRRLI-UHFFFAOYSA-N
MW229.00 g/mol
LogP2.50
Rot. Bonds

About 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole

3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 125448910) has the molecular formula C5H4BrF3N2 and a molecular weight of 229.00 g/mol. Its IUPAC name is 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID125448910
Molecular FormulaC5H4BrF3N2
Molecular Weight229.00 g/mol
Exact Mass227.95
IUPAC Name3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(Br)c1C(F)(F)F
InChIInChI=1S/C5H4BrF3N2/c1-2-3(5(7,8)9)4(6)11-10-2/h1H3,(H,10,11)
InChIKeyPNTYIKUQBSRRLI-UHFFFAOYSA-N
XLogP2.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dibromo-5-methyl-1H-pyrazole
CID 4575242
3-Bromo-5-(trifluoromethyl)-1H-pyrazole
CID 68746581
4-Bromo-3-methyl-5-(trifluoromethyl)pyrazole
CID 2736430
4-Bromo-3-fluoro-5-methyl-1H-pyrazole
CID 14849318
3-fluoro-4,5-dimethyl-1H-pyrazole
CID 14849324
4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazole
CID 66887155
3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 130228495
3-fluoro-5-methyl-4-(trifluoromethyl)-1H-pyrazole
CID 130330494
3-fluoro-4-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 141918944
3-bromo-N,4-dimethyl-5-(trifluoromethyl)pyrazol-1-amine
CID 146392961
3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 156331483
3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane
CID 156733857

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole (CID 125448910) is 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is PNTYIKUQBSRRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2/c1-2-3(5(7,8)9)4(6)11-10-2/h1H3,(H,10,11).
What are the key properties of 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 229.00 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 125448910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).