3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C14H13N3O2S2 — CID 21254909

IUPAC3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13N3O2S2/c1-10-8-9-17-13(15-10)12(14(16-17)20-2)21(18,19)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyIUXYJICWWRCNRN-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.59
Rot. Bonds3

About 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 21254909) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID21254909
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13N3O2S2/c1-10-8-9-17-13(15-10)12(14(16-17)20-2)21(18,19)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyIUXYJICWWRCNRN-UHFFFAOYSA-N
XLogP2.59
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 21254909) is 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is IUXYJICWWRCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-10-8-9-17-13(15-10)12(14(16-17)20-2)21(18,19)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 319.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21254909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).