3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole

C11H5BrF6N2 — CID 173049957

IUPAC3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]nc(-c2ccccc2Br)c1C(F)(F)F
InChIInChI=1S/C11H5BrF6N2/c12-6-4-2-1-3-5(6)8-7(10(13,14)15)9(20-19-8)11(16,17)18/h1-4H,(H,19,20)
InChIKeyFOJIXZSAIPRTQV-UHFFFAOYSA-N
MW359.07 g/mol
LogP4.88
Rot. Bonds1

About 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole

3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole (PubChem CID 173049957) has the molecular formula C11H5BrF6N2 and a molecular weight of 359.07 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole
PubChem CID173049957
Molecular FormulaC11H5BrF6N2
Molecular Weight359.07 g/mol
Exact Mass357.95
IUPAC Name3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]nc(-c2ccccc2Br)c1C(F)(F)F
InChIInChI=1S/C11H5BrF6N2/c12-6-4-2-1-3-5(6)8-7(10(13,14)15)9(20-19-8)11(16,17)18/h1-4H,(H,19,20)
InChIKeyFOJIXZSAIPRTQV-UHFFFAOYSA-N
XLogP4.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.07
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole (CID 173049957) is 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1[nH]nc(-c2ccccc2Br)c1C(F)(F)F.
What is the InChIKey of 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole?
The InChIKey is FOJIXZSAIPRTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF6N2/c12-6-4-2-1-3-5(6)8-7(10(13,14)15)9(20-19-8)11(16,17)18/h1-4H,(H,19,20).
What are the key properties of 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole?
3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole has a molecular weight of 359.07 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 173049957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).