3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C12H4Br2F3N3O3 — CID 45034090

IUPAC3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIInChI=1S/C12H4Br2F3N3O3/c13-7-2-1-5(23-7)4-3-6(12(15,16)17)20-10(18-4)8(14)9(19-20)11(21)22/h1-3H,(H,21,22)
InChIKeyYGBHKUSVYLSKGN-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.23
Rot. Bonds2

About 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 45034090) has the molecular formula C12H4Br2F3N3O3 and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID45034090
Molecular FormulaC12H4Br2F3N3O3
Molecular Weight454.98 g/mol
Exact Mass452.86
IUPAC Name3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIInChI=1S/C12H4Br2F3N3O3/c13-7-2-1-5(23-7)4-3-6(12(15,16)17)20-10(18-4)8(14)9(19-20)11(21)22/h1-3H,(H,21,22)
InChIKeyYGBHKUSVYLSKGN-UHFFFAOYSA-N
XLogP4.23
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 45034090) is 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br.
What is the InChIKey of 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is YGBHKUSVYLSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2F3N3O3/c13-7-2-1-5(23-7)4-3-6(12(15,16)17)20-10(18-4)8(14)9(19-20)11(21)22/h1-3H,(H,21,22).
What are the key properties of 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 454.98 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 45034090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).