1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine

C11H20BrN3S — CID 114653629

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
SMILESCC(C)SCC(N)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H20BrN3S/c1-7(2)15-11(9(12)5-14-15)10(13)6-16-8(3)4/h5,7-8,10H,6,13H2,1-4H3
InChIKeySOKBSVKBXBCLNJ-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine (PubChem CID 114653629) has the molecular formula C11H20BrN3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
PubChem CID114653629
Molecular FormulaC11H20BrN3S
Molecular Weight306.27 g/mol
Exact Mass305.06
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
SMILESCC(C)SCC(N)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H20BrN3S/c1-7(2)15-11(9(12)5-14-15)10(13)6-16-8(3)4/h5,7-8,10H,6,13H2,1-4H3
InChIKeySOKBSVKBXBCLNJ-UHFFFAOYSA-N
XLogP3.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
CID 114653621
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
CID 114656252
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine
CID 114657126
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-cyclopentylethanamine
CID 105042259
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,3-dimethylbutan-1-amine
CID 105042339
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-fluoroethanamine
CID 114667634
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 114659608
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,3-dimethylbutan-1-ol
CID 115835347
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)hexan-1-ol
CID 114635708
[2-(2-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)ethyl]hydrazine
CID 105238052
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-chlorothiophen-2-yl)methanamine
CID 105042104

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine (CID 114653629) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine is CC(C)SCC(N)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine?
The InChIKey is SOKBSVKBXBCLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3S/c1-7(2)15-11(9(12)5-14-15)10(13)6-16-8(3)4/h5,7-8,10H,6,13H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine has a molecular weight of 306.27 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine is sourced from PubChem (CID 114653629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).