7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C12H8BrN3O2S — CID 84611417

IUPAC7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2ccc(Br)s2)n2nc(C(=O)O)cc2n1
InChIInChI=1S/C12H8BrN3O2S/c1-6-4-8(9-2-3-10(13)19-9)16-11(14-6)5-7(15-16)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyIRLKWPTUJIVJJT-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.23
Rot. Bonds2

About 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 84611417) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID84611417
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2ccc(Br)s2)n2nc(C(=O)O)cc2n1
InChIInChI=1S/C12H8BrN3O2S/c1-6-4-8(9-2-3-10(13)19-9)16-11(14-6)5-7(15-16)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyIRLKWPTUJIVJJT-UHFFFAOYSA-N
XLogP3.23
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 84611417) is 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is Cc1cc(-c2ccc(Br)s2)n2nc(C(=O)O)cc2n1.
What is the InChIKey of 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is IRLKWPTUJIVJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c1-6-4-8(9-2-3-10(13)19-9)16-11(14-6)5-7(15-16)12(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 338.19 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 84611417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).