3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine

C9H17N3O2S — CID 63191457

IUPAC3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine
SMILESCc1nn(CCCS(C)(=O)=O)c(C)c1N
InChIInChI=1S/C9H17N3O2S/c1-7-9(10)8(2)12(11-7)5-4-6-15(3,13)14/h4-6,10H2,1-3H3
InChIKeyVBBYOCDBKFLBDI-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.52
Rot. Bonds4

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

3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine (PubChem CID 63191457) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine
PubChem CID63191457
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine
SMILESCc1nn(CCCS(C)(=O)=O)c(C)c1N
InChIInChI=1S/C9H17N3O2S/c1-7-9(10)8(2)12(11-7)5-4-6-15(3,13)14/h4-6,10H2,1-3H3
InChIKeyVBBYOCDBKFLBDI-UHFFFAOYSA-N
XLogP0.52
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine?
The IUPAC name of 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine (CID 63191457) is 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine.
What is the SMILES notation for 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine?
The canonical SMILES for 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine is Cc1nn(CCCS(C)(=O)=O)c(C)c1N.
What is the InChIKey of 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine?
The InChIKey is VBBYOCDBKFLBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-7-9(10)8(2)12(11-7)5-4-6-15(3,13)14/h4-6,10H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine?
3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine has a molecular weight of 231.32 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-amine is sourced from PubChem (CID 63191457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).