2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C12H12N4O3S — CID 90054677

IUPAC2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCn1cc(N2C(=O)Nc3ccccc3S2(=O)=O)cn1
InChIInChI=1S/C12H12N4O3S/c1-2-15-8-9(7-13-15)16-12(17)14-10-5-3-4-6-11(10)20(16,18)19/h3-8H,2H2,1H3,(H,14,17)
InChIKeyZPZUYSPTNSTSEE-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.64
Rot. Bonds2

About 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 90054677) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID90054677
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCn1cc(N2C(=O)Nc3ccccc3S2(=O)=O)cn1
InChIInChI=1S/C12H12N4O3S/c1-2-15-8-9(7-13-15)16-12(17)14-10-5-3-4-6-11(10)20(16,18)19/h3-8H,2H2,1H3,(H,14,17)
InChIKeyZPZUYSPTNSTSEE-UHFFFAOYSA-N
XLogP1.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 90054677) is 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CCn1cc(N2C(=O)Nc3ccccc3S2(=O)=O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ZPZUYSPTNSTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-2-15-8-9(7-13-15)16-12(17)14-10-5-3-4-6-11(10)20(16,18)19/h3-8H,2H2,1H3,(H,14,17).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 292.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90054677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).