1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine

C12H13N5O2S — CID 107342559

IUPAC1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine
SMILESNc1ccn(CCN2C=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C12H13N5O2S/c13-12-5-6-17(15-12)8-7-16-9-14-20(18,19)11-4-2-1-3-10(11)16/h1-6,9H,7-8H2,(H2,13,15)
InChIKeyHYWDYOFTQDGVBQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.70
Rot. Bonds3

About 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine

1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine (PubChem CID 107342559) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine
PubChem CID107342559
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine
SMILESNc1ccn(CCN2C=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C12H13N5O2S/c13-12-5-6-17(15-12)8-7-16-9-14-20(18,19)11-4-2-1-3-10(11)16/h1-6,9H,7-8H2,(H2,13,15)
InChIKeyHYWDYOFTQDGVBQ-UHFFFAOYSA-N
XLogP0.70
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine?
The IUPAC name of 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine (CID 107342559) is 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine?
The canonical SMILES for 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine is Nc1ccn(CCN2C=NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine?
The InChIKey is HYWDYOFTQDGVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-12-5-6-17(15-12)8-7-16-9-14-20(18,19)11-4-2-1-3-10(11)16/h1-6,9H,7-8H2,(H2,13,15).
What are the key properties of 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine?
1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine has a molecular weight of 291.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine is sourced from PubChem (CID 107342559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).