1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine

C12H23N3O2S — CID 63196222

IUPAC1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(CCCS(C)(=O)=O)c1C
InChIInChI=1S/C12H23N3O2S/c1-5-11(13)12-9(2)14-15(10(12)3)7-6-8-18(4,16)17/h11H,5-8,13H2,1-4H3
InChIKeyCKMVDUKBBAYINS-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.34
Rot. Bonds6

About 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine

1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine (PubChem CID 63196222) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine
PubChem CID63196222
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(CCCS(C)(=O)=O)c1C
InChIInChI=1S/C12H23N3O2S/c1-5-11(13)12-9(2)14-15(10(12)3)7-6-8-18(4,16)17/h11H,5-8,13H2,1-4H3
InChIKeyCKMVDUKBBAYINS-UHFFFAOYSA-N
XLogP1.34
TPSA77.98 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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine (CID 63196222) is 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine is CCC(N)c1c(C)nn(CCCS(C)(=O)=O)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine?
The InChIKey is CKMVDUKBBAYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-5-11(13)12-9(2)14-15(10(12)3)7-6-8-18(4,16)17/h11H,5-8,13H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine?
1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine has a molecular weight of 273.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 63196222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).