4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine

C8H12ClN3O2S — CID 63921845

IUPAC4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine
SMILESNc1c(Cl)cnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H12ClN3O2S/c9-7-4-11-12(8(7)10)6-2-1-3-15(13,14)5-6/h4,6H,1-3,5,10H2
InChIKeySSCLLXCUYYZRET-UHFFFAOYSA-N
MW249.72 g/mol
LogP0.87
Rot. Bonds1

About 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine

4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine (PubChem CID 63921845) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine
PubChem CID63921845
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine
SMILESNc1c(Cl)cnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H12ClN3O2S/c9-7-4-11-12(8(7)10)6-2-1-3-15(13,14)5-6/h4,6H,1-3,5,10H2
InChIKeySSCLLXCUYYZRET-UHFFFAOYSA-N
XLogP0.87
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine?
The IUPAC name of 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine (CID 63921845) is 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine.
What is the SMILES notation for 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine?
The canonical SMILES for 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine is Nc1c(Cl)cnn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine?
The InChIKey is SSCLLXCUYYZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c9-7-4-11-12(8(7)10)6-2-1-3-15(13,14)5-6/h4,6H,1-3,5,10H2.
What are the key properties of 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine?
4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine has a molecular weight of 249.72 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine is sourced from PubChem (CID 63921845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).