3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole

C12H6BrF3N2O — CID 116862025

IUPAC3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]nc(-c2coc3ccccc23)c1Br
InChIInChI=1S/C12H6BrF3N2O/c13-9-10(17-18-11(9)12(14,15)16)7-5-19-8-4-2-1-3-6(7)8/h1-5H,(H,17,18)
InChIKeyUJSUTCUNGNTGRB-UHFFFAOYSA-N
MW331.09 g/mol
LogP4.60
Rot. Bonds1

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

3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 116862025) has the molecular formula C12H6BrF3N2O and a molecular weight of 331.09 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole
PubChem CID116862025
Molecular FormulaC12H6BrF3N2O
Molecular Weight331.09 g/mol
Exact Mass329.96
IUPAC Name3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]nc(-c2coc3ccccc23)c1Br
InChIInChI=1S/C12H6BrF3N2O/c13-9-10(17-18-11(9)12(14,15)16)7-5-19-8-4-2-1-3-6(7)8/h1-5H,(H,17,18)
InChIKeyUJSUTCUNGNTGRB-UHFFFAOYSA-N
XLogP4.60
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-4,5-bis(trifluoromethyl)-1H-pyrazole
CID 173049957
5-(1-benzofuran-3-yl)-1H-pyrazole-3-carbonitrile
CID 116858597
5-(1-benzofuran-3-yl)-3-bromo-1,2,4-thiadiazole
CID 102943393
5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile
CID 116859112
6-(1-benzofuran-3-yl)-5-chloro-1,2,4-triazine
CID 116822932
6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide
CID 151249659
chromeno[4,3-c]pyrazol-3-amine
CID 12540550
3-(4-methylphenyl)-1-benzofuran
CID 11160085
4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole
CID 116867872
2-[5-(1-benzofuran-3-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883190
3-(3,4-dimethylphenyl)-1-benzofuran
CID 21330918
4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
CID 116894725

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole (CID 116862025) is 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1[nH]nc(-c2coc3ccccc23)c1Br.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is UJSUTCUNGNTGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O/c13-9-10(17-18-11(9)12(14,15)16)7-5-19-8-4-2-1-3-6(7)8/h1-5H,(H,17,18).
What are the key properties of 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole?
3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 331.09 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 116862025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).