7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one

C11H9N3O2S — CID 117370140

IUPAC7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one
SMILESCn1nc(-c2cccc3sc(=O)oc23)cc1N
InChIInChI=1S/C11H9N3O2S/c1-14-9(12)5-7(13-14)6-3-2-4-8-10(6)16-11(15)17-8/h2-5H,12H2,1H3
InChIKeyYCQRCGBMNGDVCC-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.84
Rot. Bonds1

About 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one

7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one (PubChem CID 117370140) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one
PubChem CID117370140
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one
SMILESCn1nc(-c2cccc3sc(=O)oc23)cc1N
InChIInChI=1S/C11H9N3O2S/c1-14-9(12)5-7(13-14)6-3-2-4-8-10(6)16-11(15)17-8/h2-5H,12H2,1H3
InChIKeyYCQRCGBMNGDVCC-UHFFFAOYSA-N
XLogP1.84
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one (CID 117370140) is 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one is Cn1nc(-c2cccc3sc(=O)oc23)cc1N.
What is the InChIKey of 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one?
The InChIKey is YCQRCGBMNGDVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-14-9(12)5-7(13-14)6-3-2-4-8-10(6)16-11(15)17-8/h2-5H,12H2,1H3.
What are the key properties of 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one?
7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one has a molecular weight of 247.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117370140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).