1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine

C13H17Br2N3S — CID 62128375

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(Br)s1)n1nc(C)c(Br)c1C
InChIInChI=1S/C13H17Br2N3S/c1-4-9(16)13(10-5-6-11(14)19-10)18-8(3)12(15)7(2)17-18/h5-6,9,13H,4,16H2,1-3H3
InChIKeyKEJQGYMUDZIVTM-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine (PubChem CID 62128375) has the molecular formula C13H17Br2N3S and a molecular weight of 407.18 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine
PubChem CID62128375
Molecular FormulaC13H17Br2N3S
Molecular Weight407.18 g/mol
Exact Mass404.95
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(Br)s1)n1nc(C)c(Br)c1C
InChIInChI=1S/C13H17Br2N3S/c1-4-9(16)13(10-5-6-11(14)19-10)18-8(3)12(15)7(2)17-18/h5-6,9,13H,4,16H2,1-3H3
InChIKeyKEJQGYMUDZIVTM-UHFFFAOYSA-N
XLogP4.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine (CID 62128375) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine is CCC(N)C(c1ccc(Br)s1)n1nc(C)c(Br)c1C.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine?
The InChIKey is KEJQGYMUDZIVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3S/c1-4-9(16)13(10-5-6-11(14)19-10)18-8(3)12(15)7(2)17-18/h5-6,9,13H,4,16H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine has a molecular weight of 407.18 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(5-bromothiophen-2-yl)butan-2-amine is sourced from PubChem (CID 62128375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).