2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine

C17H24BrN3 — CID 79025813

IUPAC2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)(CC)Cc1ccccc1
InChIInChI=1S/C17H24BrN3/c1-4-17(19,11-14-9-7-6-8-10-14)12-15-16(18)13(3)20-21(15)5-2/h6-10H,4-5,11-12,19H2,1-3H3
InChIKeyPRTFDFSTQCNIPL-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.87
Rot. Bonds6

About 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine

2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine (PubChem CID 79025813) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine.

Molecular Properties

Compound Name2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine
PubChem CID79025813
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)(CC)Cc1ccccc1
InChIInChI=1S/C17H24BrN3/c1-4-17(19,11-14-9-7-6-8-10-14)12-15-16(18)13(3)20-21(15)5-2/h6-10H,4-5,11-12,19H2,1-3H3
InChIKeyPRTFDFSTQCNIPL-UHFFFAOYSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine?
The IUPAC name of 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine (CID 79025813) is 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine.
What is the SMILES notation for 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine?
The canonical SMILES for 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine is CCn1nc(C)c(Br)c1CC(N)(CC)Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine?
The InChIKey is PRTFDFSTQCNIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-4-17(19,11-14-9-7-6-8-10-14)12-15-16(18)13(3)20-21(15)5-2/h6-10H,4-5,11-12,19H2,1-3H3.
What are the key properties of 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine?
2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine has a molecular weight of 350.30 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine is sourced from PubChem (CID 79025813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).