1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine

C8H15N3O2S2 — CID 63660603

IUPAC1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine
SMILESCc1nn(C)c(SCCS(C)(=O)=O)c1N
InChIInChI=1S/C8H15N3O2S2/c1-6-7(9)8(11(2)10-6)14-4-5-15(3,12)13/h4-5,9H2,1-3H3
InChIKeyLPWLULXPQCUYER-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.45
Rot. Bonds4

About 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine

1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine (PubChem CID 63660603) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine
PubChem CID63660603
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC Name1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine
SMILESCc1nn(C)c(SCCS(C)(=O)=O)c1N
InChIInChI=1S/C8H15N3O2S2/c1-6-7(9)8(11(2)10-6)14-4-5-15(3,12)13/h4-5,9H2,1-3H3
InChIKeyLPWLULXPQCUYER-UHFFFAOYSA-N
XLogP0.45
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine?
The IUPAC name of 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine (CID 63660603) is 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine?
The canonical SMILES for 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine is Cc1nn(C)c(SCCS(C)(=O)=O)c1N.
What is the InChIKey of 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine?
The InChIKey is LPWLULXPQCUYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S2/c1-6-7(9)8(11(2)10-6)14-4-5-15(3,12)13/h4-5,9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine?
1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine has a molecular weight of 249.36 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylsulfonylethylsulfanyl)pyrazol-4-amine is sourced from PubChem (CID 63660603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).