1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine

C13H24BrN3O2S — CID 105042087

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1c(Br)cnn1C(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H24BrN3O2S/c1-7-15-12(13(4,5)20(6,18)19)11-10(14)8-16-17(11)9(2)3/h8-9,12,15H,7H2,1-6H3
InChIKeyGPKMPOCYPLZILT-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.70
Rot. Bonds6

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 105042087) has the molecular formula C13H24BrN3O2S and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID105042087
Molecular FormulaC13H24BrN3O2S
Molecular Weight366.33 g/mol
Exact Mass365.08
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1c(Br)cnn1C(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H24BrN3O2S/c1-7-15-12(13(4,5)20(6,18)19)11-10(14)8-16-17(11)9(2)3/h8-9,12,15H,7H2,1-6H3
InChIKeyGPKMPOCYPLZILT-UHFFFAOYSA-N
XLogP2.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropyl]hydrazine
CID 105336270
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxy-2-methyl-N-propylpropan-1-amine
CID 114661534
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105042331
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methyl]ethanamine
CID 114659820
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine
CID 105054166
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 114649226
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 114660168
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660611
N-[(3-bromo-4-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105042122
N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105042012
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 105183842
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657423

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine (CID 105042087) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine is CCNC(c1c(Br)cnn1C(C)C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is GPKMPOCYPLZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O2S/c1-7-15-12(13(4,5)20(6,18)19)11-10(14)8-16-17(11)9(2)3/h8-9,12,15H,7H2,1-6H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 366.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 105042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).