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

C16H18N4O3S2 — CID 21255060

IUPAC3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(CN(C)C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3S2/c1-19(2)10-11-9-13(21)20-15(17-11)14(16(18-20)24-3)25(22,23)12-7-5-4-6-8-12/h4-9,18H,10H2,1-3H3
InChIKeyIRGLJGXELLJRDS-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.64
Rot. Bonds5

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

3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21255060) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21255060
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(CN(C)C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3S2/c1-19(2)10-11-9-13(21)20-15(17-11)14(16(18-20)24-3)25(22,23)12-7-5-4-6-8-12/h4-9,18H,10H2,1-3H3
InChIKeyIRGLJGXELLJRDS-UHFFFAOYSA-N
XLogP1.64
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21255060) is 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CSc1[nH]n2c(=O)cc(CN(C)C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IRGLJGXELLJRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-19(2)10-11-9-13(21)20-15(17-11)14(16(18-20)24-3)25(22,23)12-7-5-4-6-8-12/h4-9,18H,10H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 378.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-[(dimethylamino)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21255060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).