4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C11H7BrF4N2 — CID 116861994

IUPAC4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1cc(-c2n[nH]c(C(F)(F)F)c2Br)ccc1F
InChIInChI=1S/C11H7BrF4N2/c1-5-4-6(2-3-7(5)13)9-8(12)10(18-17-9)11(14,15)16/h2-4H,1H3,(H,17,18)
InChIKeyYTESEBIXRSITSQ-UHFFFAOYSA-N
MW323.09 g/mol
LogP4.31
Rot. Bonds1

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

4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 116861994) has the molecular formula C11H7BrF4N2 and a molecular weight of 323.09 g/mol. Its IUPAC name is 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID116861994
Molecular FormulaC11H7BrF4N2
Molecular Weight323.09 g/mol
Exact Mass321.97
IUPAC Name4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1cc(-c2n[nH]c(C(F)(F)F)c2Br)ccc1F
InChIInChI=1S/C11H7BrF4N2/c1-5-4-6(2-3-7(5)13)9-8(12)10(18-17-9)11(14,15)16/h2-4H,1H3,(H,17,18)
InChIKeyYTESEBIXRSITSQ-UHFFFAOYSA-N
XLogP4.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 116861994) is 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole is Cc1cc(-c2n[nH]c(C(F)(F)F)c2Br)ccc1F.
What is the InChIKey of 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YTESEBIXRSITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N2/c1-5-4-6(2-3-7(5)13)9-8(12)10(18-17-9)11(14,15)16/h2-4H,1H3,(H,17,18).
What are the key properties of 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 323.09 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 116861994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).