3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H13N3O3S2 — CID 11110451

IUPAC3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13N3O3S2/c1-9-8-11(18)17-13(15-9)12(14(16-17)21-2)22(19,20)10-6-4-3-5-7-10/h3-8,16H,1-2H3
InChIKeyJGISGWJSDZXFBP-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.89
Rot. Bonds3

About 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 11110451) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID11110451
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13N3O3S2/c1-9-8-11(18)17-13(15-9)12(14(16-17)21-2)22(19,20)10-6-4-3-5-7-10/h3-8,16H,1-2H3
InChIKeyJGISGWJSDZXFBP-UHFFFAOYSA-N
XLogP1.89
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 11110451) is 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CSc1[nH]n2c(=O)cc(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JGISGWJSDZXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-9-8-11(18)17-13(15-9)12(14(16-17)21-2)22(19,20)10-6-4-3-5-7-10/h3-8,16H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 335.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 11110451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).