3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine

C16H22BrN3 — CID 79225272

IUPAC3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nn(-c2ccccc2Br)c1C
InChIInChI=1S/C16H22BrN3/c1-4-18-11-7-8-14-12(2)19-20(13(14)3)16-10-6-5-9-15(16)17/h5-6,9-10,18H,4,7-8,11H2,1-3H3
InChIKeyPCJKKCXPJCCJKU-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.79
Rot. Bonds6

About 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine

3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 79225272) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID79225272
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nn(-c2ccccc2Br)c1C
InChIInChI=1S/C16H22BrN3/c1-4-18-11-7-8-14-12(2)19-20(13(14)3)16-10-6-5-9-15(16)17/h5-6,9-10,18H,4,7-8,11H2,1-3H3
InChIKeyPCJKKCXPJCCJKU-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (CID 79225272) is 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is CCNCCCc1c(C)nn(-c2ccccc2Br)c1C.
What is the InChIKey of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is PCJKKCXPJCCJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-18-11-7-8-14-12(2)19-20(13(14)3)16-10-6-5-9-15(16)17/h5-6,9-10,18H,4,7-8,11H2,1-3H3.
What are the key properties of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 79225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).