1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine

C11H20BrN3O3S — CID 105043039

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(c1c(Br)cnn1CCOC)C(C)S(C)(=O)=O
InChIInChI=1S/C11H20BrN3O3S/c1-8(19(4,16)17)10(13-2)11-9(12)7-14-15(11)5-6-18-3/h7-8,10,13H,5-6H2,1-4H3
InChIKeyHYTJEFYGRIVSPO-UHFFFAOYSA-N
MW354.27 g/mol
LogP0.99
Rot. Bonds7

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 105043039) has the molecular formula C11H20BrN3O3S and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine
PubChem CID105043039
Molecular FormulaC11H20BrN3O3S
Molecular Weight354.27 g/mol
Exact Mass353.04
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(c1c(Br)cnn1CCOC)C(C)S(C)(=O)=O
InChIInChI=1S/C11H20BrN3O3S/c1-8(19(4,16)17)10(13-2)11-9(12)7-14-15(11)5-6-18-3/h7-8,10,13H,5-6H2,1-4H3
InChIKeyHYTJEFYGRIVSPO-UHFFFAOYSA-N
XLogP0.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylbutan-1-amine
CID 114666706
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfanylethanamine
CID 114649769
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxypropyl]hydrazine
CID 105222964
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-bromophenyl)-N-methylmethanamine
CID 114646225
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
CID 114657566
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 114648781
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-methylpentyl]hydrazine
CID 105207669

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine (CID 105043039) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine is CNC(c1c(Br)cnn1CCOC)C(C)S(C)(=O)=O.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is HYTJEFYGRIVSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O3S/c1-8(19(4,16)17)10(13-2)11-9(12)7-14-15(11)5-6-18-3/h7-8,10,13H,5-6H2,1-4H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 105043039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).