5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid

C12H7N3O3S — CID 59635506

IUPAC5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
SMILESO=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12
InChIInChI=1S/C12H7N3O3S/c16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18/h1-6H,(H,17,18)
InChIKeyJMTBRPSLWJCGGL-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.97
Rot. Bonds3

About 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid

5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid (PubChem CID 59635506) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
PubChem CID59635506
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
SMILESO=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12
InChIInChI=1S/C12H7N3O3S/c16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18/h1-6H,(H,17,18)
InChIKeyJMTBRPSLWJCGGL-UHFFFAOYSA-N
XLogP1.97
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid (CID 59635506) is 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid is O=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12.
What is the InChIKey of 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The InChIKey is JMTBRPSLWJCGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18/h1-6H,(H,17,18).
What are the key properties of 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59635506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).