3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C8H6BrN3O2 — CID 130565190

IUPAC3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1nc2c(Br)cnn2cc1C(=O)O
InChIInChI=1S/C8H6BrN3O2/c1-4-5(8(13)14)3-12-7(11-4)6(9)2-10-12/h2-3H,1H3,(H,13,14)
InChIKeyOPXMIUGGGVFBOJ-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.50
Rot. Bonds1

About 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 130565190) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID130565190
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1nc2c(Br)cnn2cc1C(=O)O
InChIInChI=1S/C8H6BrN3O2/c1-4-5(8(13)14)3-12-7(11-4)6(9)2-10-12/h2-3H,1H3,(H,13,14)
InChIKeyOPXMIUGGGVFBOJ-UHFFFAOYSA-N
XLogP1.50
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 130565190) is 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is Cc1nc2c(Br)cnn2cc1C(=O)O.
What is the InChIKey of 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is OPXMIUGGGVFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-4-5(8(13)14)3-12-7(11-4)6(9)2-10-12/h2-3H,1H3,(H,13,14).
What are the key properties of 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 256.06 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 130565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).