1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide

C8H15N3O2S2 — CID 54056954

IUPAC1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide
SMILESCCCSc1c(S(N)(=O)=O)c(C)nn1C
InChIInChI=1S/C8H15N3O2S2/c1-4-5-14-8-7(15(9,12)13)6(2)10-11(8)3/h4-5H2,1-3H3,(H2,9,12,13)
InChIKeyLWXPUBYIILBQFY-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.88
Rot. Bonds4

About 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide

1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide (PubChem CID 54056954) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide
PubChem CID54056954
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC Name1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide
SMILESCCCSc1c(S(N)(=O)=O)c(C)nn1C
InChIInChI=1S/C8H15N3O2S2/c1-4-5-14-8-7(15(9,12)13)6(2)10-11(8)3/h4-5H2,1-3H3,(H2,9,12,13)
InChIKeyLWXPUBYIILBQFY-UHFFFAOYSA-N
XLogP0.88
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide?
The IUPAC name of 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide (CID 54056954) is 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide?
The canonical SMILES for 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide is CCCSc1c(S(N)(=O)=O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide?
The InChIKey is LWXPUBYIILBQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S2/c1-4-5-14-8-7(15(9,12)13)6(2)10-11(8)3/h4-5H2,1-3H3,(H2,9,12,13).
What are the key properties of 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide?
1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide has a molecular weight of 249.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propylsulfanylpyrazole-4-sulfonamide is sourced from PubChem (CID 54056954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).