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

C14H13N3O3S — CID 2768088

IUPAC5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C14H13N3O3S/c1-10-7-13-15-11(8-14(18)17(13)16-10)9-21(19,20)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3
InChIKeyQEBBWTLJCUOVLO-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.30
Rot. Bonds3

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

5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 2768088) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID2768088
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C14H13N3O3S/c1-10-7-13-15-11(8-14(18)17(13)16-10)9-21(19,20)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3
InChIKeyQEBBWTLJCUOVLO-UHFFFAOYSA-N
XLogP1.30
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 2768088) is 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QEBBWTLJCUOVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-10-7-13-15-11(8-14(18)17(13)16-10)9-21(19,20)12-5-3-2-4-6-12/h2-8,16H,9H2,1H3.
What are the key properties of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 303.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2768088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).