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

C13H24BrN3 — CID 62448251

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1nn(C(C)CCNCC(C)C)c(C)c1Br
InChIInChI=1S/C13H24BrN3/c1-9(2)8-15-7-6-10(3)17-12(5)13(14)11(4)16-17/h9-10,15H,6-8H2,1-5H3
InChIKeyIFXCYFVWXRJVSY-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.46
Rot. Bonds6

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 62448251) 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)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID62448251
Molecular FormulaC13H24BrN3
Molecular Weight302.26 g/mol
Exact Mass301.12
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1nn(C(C)CCNCC(C)C)c(C)c1Br
InChIInChI=1S/C13H24BrN3/c1-9(2)8-15-7-6-10(3)17-12(5)13(14)11(4)16-17/h9-10,15H,6-8H2,1-5H3
InChIKeyIFXCYFVWXRJVSY-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine
CID 62447877
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 62447512
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81016090
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-ethoxypropyl)propan-1-amine
CID 62566580
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 62129229
N-propyl-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-amine
CID 62441752
N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutan-1-amine
CID 62566635
1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole
CID 15039839
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 79409091
4-(4,5-dimethylimidazol-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62442969
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 83044783
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-propylpropan-1-amine
CID 62442336

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine (CID 62448251) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine is Cc1nn(C(C)CCNCC(C)C)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is IFXCYFVWXRJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3/c1-9(2)8-15-7-6-10(3)17-12(5)13(14)11(4)16-17/h9-10,15H,6-8H2,1-5H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 302.26 g/mol, XLogP of 3.46, 6 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)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 62448251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).