2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine

C12H23N3O2S — CID 79225870

IUPAC2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCNCC(C)c1c(C)nn(CCS(C)(=O)=O)c1C
InChIInChI=1S/C12H23N3O2S/c1-9(8-13-4)12-10(2)14-15(11(12)3)6-7-18(5,16)17/h9,13H,6-8H2,1-5H3
InChIKeyPSHDXYOXECKQOH-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.87
Rot. Bonds6

About 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine

2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine (PubChem CID 79225870) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
PubChem CID79225870
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCNCC(C)c1c(C)nn(CCS(C)(=O)=O)c1C
InChIInChI=1S/C12H23N3O2S/c1-9(8-13-4)12-10(2)14-15(11(12)3)6-7-18(5,16)17/h9,13H,6-8H2,1-5H3
InChIKeyPSHDXYOXECKQOH-UHFFFAOYSA-N
XLogP0.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine (CID 79225870) is 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine is CNCC(C)c1c(C)nn(CCS(C)(=O)=O)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is PSHDXYOXECKQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-9(8-13-4)12-10(2)14-15(11(12)3)6-7-18(5,16)17/h9,13H,6-8H2,1-5H3.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine?
2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 273.40 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 79225870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).