1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine

C12H23N3O2S — CID 82697018

IUPAC1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(CCS(C)(=O)=O)c(CC)c1CNC
InChIInChI=1S/C12H23N3O2S/c1-5-11-10(9-13-3)12(6-2)15(14-11)7-8-18(4,16)17/h13H,5-9H2,1-4H3
InChIKeyXUSFHKYXYTYATG-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.77
Rot. Bonds7

About 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine

1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 82697018) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine
PubChem CID82697018
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(CCS(C)(=O)=O)c(CC)c1CNC
InChIInChI=1S/C12H23N3O2S/c1-5-11-10(9-13-3)12(6-2)15(14-11)7-8-18(4,16)17/h13H,5-9H2,1-4H3
InChIKeyXUSFHKYXYTYATG-UHFFFAOYSA-N
XLogP0.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]ethyl]cyclopropanamine
CID 79224241
1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
CID 82697614
2-[3,5-diethyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]ethanamine
CID 79224877
3,5-diethyl-1-(2-ethylsulfonylethyl)pyrazol-4-amine
CID 82702839
1-[3,5-diethyl-1-(2-methylbutyl)pyrazol-4-yl]-N-methylmethanamine
CID 82698238
1-[3,5-diethyl-1-[2-(1-methylimidazol-2-yl)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 114531654
1-[3,5-diethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697791
2-[3,5-diethyl-1-(3-ethylsulfonylpropyl)pyrazol-4-yl]ethanamine
CID 82698599
1-[3,5-diethyl-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697339
N-[[3,5-diethyl-1-(2-fluoroethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 82697645
3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole
CID 82702565
3,5-diethyl-1-(3-ethylsulfonylpropyl)pyrazol-4-amine
CID 82702521

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine (CID 82697018) is 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine is CCc1nn(CCS(C)(=O)=O)c(CC)c1CNC.
What is the InChIKey of 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is XUSFHKYXYTYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-5-11-10(9-13-3)12(6-2)15(14-11)7-8-18(4,16)17/h13H,5-9H2,1-4H3.
What are the key properties of 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine?
1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 273.40 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 82697018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).