6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one

C12H11N3O3S — CID 117444116

IUPAC6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1-c1cc(N)n(C)n1
InChIInChI=1S/C12H11N3O3S/c1-15-11(13)4-7(14-15)6-3-9-10(5-8(6)17-2)19-12(16)18-9/h3-5H,13H2,1-2H3
InChIKeyPSTGTPQIDFXVRF-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.85
Rot. Bonds2

About 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one

6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one (PubChem CID 117444116) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one
PubChem CID117444116
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1-c1cc(N)n(C)n1
InChIInChI=1S/C12H11N3O3S/c1-15-11(13)4-7(14-15)6-3-9-10(5-8(6)17-2)19-12(16)18-9/h3-5H,13H2,1-2H3
InChIKeyPSTGTPQIDFXVRF-UHFFFAOYSA-N
XLogP1.85
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one
CID 117370140
3-(4-ethyl-2,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117407814
3-[4-(dimethylamino)-2,5-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117442658
3-(5-ethyl-4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117375997
3-(2,5-difluoro-3-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117350204
3-(2-methoxy-5-methylsulfonylphenyl)-1-methylpyrazol-5-amine
CID 117451531
3-(5-chloro-2-ethyl-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117418518
4-(5-amino-1-methylpyrazol-3-yl)-6-methoxy-2,3-dimethylphenol
CID 136997969
4-(5-amino-1-methylpyrazol-3-yl)-5-bromo-2-methoxyphenol
CID 136966320
3-(2-chloro-3-methoxy-5-methylphenyl)-1-methylpyrazol-5-amine
CID 117382584
3-(5-amino-1-methylpyrazol-3-yl)-4,5-dimethoxyphenol
CID 117375802
3-(5-bromo-2-fluoro-3-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117482985

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one (CID 117444116) is 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one is COc1cc2sc(=O)oc2cc1-c1cc(N)n(C)n1.
What is the InChIKey of 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is PSTGTPQIDFXVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-15-11(13)4-7(14-15)6-3-9-10(5-8(6)17-2)19-12(16)18-9/h3-5H,13H2,1-2H3.
What are the key properties of 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one?
6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 277.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117444116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).