1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine

C16H12N4O2S2 — CID 141346981

IUPAC1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1cccc(-n2ncc3nc(-c4cccs4)ncc32)c1
InChIInChI=1S/C16H12N4O2S2/c1-24(21,22)12-5-2-4-11(8-12)20-14-10-17-16(15-6-3-7-23-15)19-13(14)9-18-20/h2-10H,1H3
InChIKeyQXCBQQVKEOQJPH-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.95
Rot. Bonds3

About 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine

1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine (PubChem CID 141346981) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine
PubChem CID141346981
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1cccc(-n2ncc3nc(-c4cccs4)ncc32)c1
InChIInChI=1S/C16H12N4O2S2/c1-24(21,22)12-5-2-4-11(8-12)20-14-10-17-16(15-6-3-7-23-15)19-13(14)9-18-20/h2-10H,1H3
InChIKeyQXCBQQVKEOQJPH-UHFFFAOYSA-N
XLogP2.95
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine?
The IUPAC name of 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine (CID 141346981) is 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine is CS(=O)(=O)c1cccc(-n2ncc3nc(-c4cccs4)ncc32)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine?
The InChIKey is QXCBQQVKEOQJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-24(21,22)12-5-2-4-11(8-12)20-14-10-17-16(15-6-3-7-23-15)19-13(14)9-18-20/h2-10H,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine?
1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine has a molecular weight of 356.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 141346981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).