1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole

C9H6BrF3N2O — CID 116621381

IUPAC1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(Cc2ccc(Br)o2)n1
InChIInChI=1S/C9H6BrF3N2O/c10-8-2-1-6(16-8)5-15-4-3-7(14-15)9(11,12)13/h1-4H,5H2
InChIKeyYJSDRAWUZBCTFS-UHFFFAOYSA-N
MW295.06 g/mol
LogP3.31
Rot. Bonds2

About 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole

1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 116621381) has the molecular formula C9H6BrF3N2O and a molecular weight of 295.06 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID116621381
Molecular FormulaC9H6BrF3N2O
Molecular Weight295.06 g/mol
Exact Mass293.96
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(Cc2ccc(Br)o2)n1
InChIInChI=1S/C9H6BrF3N2O/c10-8-2-1-6(16-8)5-15-4-3-7(14-15)9(11,12)13/h1-4H,5H2
InChIKeyYJSDRAWUZBCTFS-UHFFFAOYSA-N
XLogP3.31
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole (CID 116621381) is 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(Cc2ccc(Br)o2)n1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is YJSDRAWUZBCTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O/c10-8-2-1-6(16-8)5-15-4-3-7(14-15)9(11,12)13/h1-4H,5H2.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 295.06 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 116621381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).