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'}

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Related Compounds

3-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 79218619
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79224848
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220500
1-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 61271337
3-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 79219367
3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 79225163
methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381058
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 61271139
2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79225696
1-(2-bromophenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 66023034
3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79219688
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 55038754

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).