1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine

C9H16BrN3O2S — CID 105054166

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine
SMILESCCNC(CS(C)(=O)=O)c1c(Br)cnn1C
InChIInChI=1S/C9H16BrN3O2S/c1-4-11-8(6-16(3,14)15)9-7(10)5-12-13(9)2/h5,8,11H,4,6H2,1-3H3
InChIKeyCPDDPMLBMWHXRP-UHFFFAOYSA-N
MW310.22 g/mol
LogP0.88
Rot. Bonds5

About 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine

1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine (PubChem CID 105054166) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine
PubChem CID105054166
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine
SMILESCCNC(CS(C)(=O)=O)c1c(Br)cnn1C
InChIInChI=1S/C9H16BrN3O2S/c1-4-11-8(6-16(3,14)15)9-7(10)5-12-13(9)2/h5,8,11H,4,6H2,1-3H3
InChIKeyCPDDPMLBMWHXRP-UHFFFAOYSA-N
XLogP0.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-N-ethylpentan-1-amine
CID 114657465
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
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1-(4-bromo-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 83840801
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine
CID 114649449
1-(4-bromo-1-methylpyrazol-5-yl)-N-propylbutan-1-amine
CID 114647947
1-(4-bromo-1-methylpyrazol-5-yl)-2-(1,4-dimethylpiperazin-2-yl)-N-ethylethanamine
CID 114659630
1-(4-bromo-1-methylpyrazol-5-yl)butylhydrazine
CID 105202210
N-[(4-bromo-1-methylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 114660219
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 105042087
1-(4-bromo-1-methylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 114656911
N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-ethoxyethyl]propan-1-amine
CID 114655999
N-[(4-bromo-1-methylpyrazol-5-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105189747

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine (CID 105054166) is 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine is CCNC(CS(C)(=O)=O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine?
The InChIKey is CPDDPMLBMWHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-4-11-8(6-16(3,14)15)9-7(10)5-12-13(9)2/h5,8,11H,4,6H2,1-3H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine has a molecular weight of 310.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine is sourced from PubChem (CID 105054166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).