3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine

C13H24BrN3 — CID 79409091

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine
SMILESCc1nn(C(C)C(C)CNC(C)C)c(C)c1Br
InChIInChI=1S/C13H24BrN3/c1-8(2)15-7-9(3)11(5)17-12(6)13(14)10(4)16-17/h8-9,11,15H,7H2,1-6H3
InChIKeyLWJNWSGJMXWPPG-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.46
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 79409091) has the molecular formula C13H24BrN3 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine
PubChem CID79409091
Molecular FormulaC13H24BrN3
Molecular Weight302.26 g/mol
Exact Mass301.12
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine
SMILESCc1nn(C(C)C(C)CNC(C)C)c(C)c1Br
InChIInChI=1S/C13H24BrN3/c1-8(2)15-7-9(3)11(5)17-12(6)13(14)10(4)16-17/h8-9,11,15H,7H2,1-6H3
InChIKeyLWJNWSGJMXWPPG-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine (CID 79409091) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine is Cc1nn(C(C)C(C)CNC(C)C)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is LWJNWSGJMXWPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3/c1-8(2)15-7-9(3)11(5)17-12(6)13(14)10(4)16-17/h8-9,11,15H,7H2,1-6H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 302.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79409091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).