2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine

C12H23N5O2S — CID 63783283

IUPAC2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(N2CCN(S(C)(=O)=O)CC2)c1CCN
InChIInChI=1S/C12H23N5O2S/c1-10-11(4-5-13)12(15(2)14-10)16-6-8-17(9-7-16)20(3,18)19/h4-9,13H2,1-3H3
InChIKeyZEUBYMLVLNWEPT-UHFFFAOYSA-N
MW301.42 g/mol
LogP-0.69
Rot. Bonds4

About 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine

2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine (PubChem CID 63783283) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine
PubChem CID63783283
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(N2CCN(S(C)(=O)=O)CC2)c1CCN
InChIInChI=1S/C12H23N5O2S/c1-10-11(4-5-13)12(15(2)14-10)16-6-8-17(9-7-16)20(3,18)19/h4-9,13H2,1-3H3
InChIKeyZEUBYMLVLNWEPT-UHFFFAOYSA-N
XLogP-0.69
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine (CID 63783283) is 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine is Cc1nn(C)c(N2CCN(S(C)(=O)=O)CC2)c1CCN.
What is the InChIKey of 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine?
The InChIKey is ZEUBYMLVLNWEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-10-11(4-5-13)12(15(2)14-10)16-6-8-17(9-7-16)20(3,18)19/h4-9,13H2,1-3H3.
What are the key properties of 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine?
2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine has a molecular weight of 301.42 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 63783283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).