5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one

C11H10N4OS — CID 68711619

IUPAC5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one
SMILESCn1c(-c2ccc3nsnc3c2)cc(=O)n1C
InChIInChI=1S/C11H10N4OS/c1-14-10(6-11(16)15(14)2)7-3-4-8-9(5-7)13-17-12-8/h3-6H,1-2H3
InChIKeyUKPUGYUDIOGVRD-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.40
Rot. Bonds1

About 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one

5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one (PubChem CID 68711619) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one
PubChem CID68711619
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one
SMILESCn1c(-c2ccc3nsnc3c2)cc(=O)n1C
InChIInChI=1S/C11H10N4OS/c1-14-10(6-11(16)15(14)2)7-3-4-8-9(5-7)13-17-12-8/h3-6H,1-2H3
InChIKeyUKPUGYUDIOGVRD-UHFFFAOYSA-N
XLogP1.40
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one (CID 68711619) is 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one is Cn1c(-c2ccc3nsnc3c2)cc(=O)n1C.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one?
The InChIKey is UKPUGYUDIOGVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-14-10(6-11(16)15(14)2)7-3-4-8-9(5-7)13-17-12-8/h3-6H,1-2H3.
What are the key properties of 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one?
5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one has a molecular weight of 246.30 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzothiadiazol-5-yl)-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 68711619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).