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

C5H4BrF3N2 — CID 2736430

IUPAC4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKeyPDSOUBXNWWZCNB-UHFFFAOYSA-N
MW229.00 g/mol
LogP2.50
Rot. Bonds

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

4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 2736430) has the molecular formula C5H4BrF3N2 and a molecular weight of 229.00 g/mol. Its IUPAC name is 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID2736430
Molecular FormulaC5H4BrF3N2
Molecular Weight229.00 g/mol
Exact Mass227.95
IUPAC Name4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKeyPDSOUBXNWWZCNB-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole (CID 2736430) is 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is PDSOUBXNWWZCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11).
What are the key properties of 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
4-bromo-5-methyl-3-(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 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 2736430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).