5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

C15H12N4O3S — CID 58314230

IUPAC5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESO=Cc1cnn2c(NC3CC3)cc(-c3ccc(C(=O)O)s3)nc12
InChIInChI=1S/C15H12N4O3S/c20-7-8-6-16-19-13(17-9-1-2-9)5-10(18-14(8)19)11-3-4-12(23-11)15(21)22/h3-7,9,17H,1-2H2,(H,21,22)
InChIKeyYDVGFMRUDXYWPH-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.54
Rot. Bonds5

About 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 58314230) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID58314230
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESO=Cc1cnn2c(NC3CC3)cc(-c3ccc(C(=O)O)s3)nc12
InChIInChI=1S/C15H12N4O3S/c20-7-8-6-16-19-13(17-9-1-2-9)5-10(18-14(8)19)11-3-4-12(23-11)15(21)22/h3-7,9,17H,1-2H2,(H,21,22)
InChIKeyYDVGFMRUDXYWPH-UHFFFAOYSA-N
XLogP2.54
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 58314230) is 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is O=Cc1cnn2c(NC3CC3)cc(-c3ccc(C(=O)O)s3)nc12.
What is the InChIKey of 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is YDVGFMRUDXYWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-7-8-6-16-19-13(17-9-1-2-9)5-10(18-14(8)19)11-3-4-12(23-11)15(21)22/h3-7,9,17H,1-2H2,(H,21,22).
What are the key properties of 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58314230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).