1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine

C11H20BrN3OS — CID 81189809

IUPAC1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine
SMILESCCc1nn(C)c(CS(=O)CC(C)(C)N)c1Br
InChIInChI=1S/C11H20BrN3OS/c1-5-8-10(12)9(15(4)14-8)6-17(16)7-11(2,3)13/h5-7,13H2,1-4H3
InChIKeyOKWUAIUNTPVLRO-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.73
Rot. Bonds5

About 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine (PubChem CID 81189809) has the molecular formula C11H20BrN3OS and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine
PubChem CID81189809
Molecular FormulaC11H20BrN3OS
Molecular Weight322.27 g/mol
Exact Mass321.05
IUPAC Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine
SMILESCCc1nn(C)c(CS(=O)CC(C)(C)N)c1Br
InChIInChI=1S/C11H20BrN3OS/c1-5-8-10(12)9(15(4)14-8)6-17(16)7-11(2,3)13/h5-7,13H2,1-4H3
InChIKeyOKWUAIUNTPVLRO-UHFFFAOYSA-N
XLogP1.73
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline
CID 81191745
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
CID 83226584
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79198588
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine (CID 81189809) is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine is CCc1nn(C)c(CS(=O)CC(C)(C)N)c1Br.
What is the InChIKey of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine?
The InChIKey is OKWUAIUNTPVLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3OS/c1-5-8-10(12)9(15(4)14-8)6-17(16)7-11(2,3)13/h5-7,13H2,1-4H3.
What are the key properties of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine?
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine has a molecular weight of 322.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81189809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).