5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole

C16H21BrN2 — CID 79437173

IUPAC5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole
SMILESCCc1cc(CC(CBr)c2ccc(C)cc2)n(C)n1
InChIInChI=1S/C16H21BrN2/c1-4-15-10-16(19(3)18-15)9-14(11-17)13-7-5-12(2)6-8-13/h5-8,10,14H,4,9,11H2,1-3H3
InChIKeyODMXAAJERWIXEF-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.01
Rot. Bonds5

About 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole

5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole (PubChem CID 79437173) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole
PubChem CID79437173
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole
SMILESCCc1cc(CC(CBr)c2ccc(C)cc2)n(C)n1
InChIInChI=1S/C16H21BrN2/c1-4-15-10-16(19(3)18-15)9-14(11-17)13-7-5-12(2)6-8-13/h5-8,10,14H,4,9,11H2,1-3H3
InChIKeyODMXAAJERWIXEF-UHFFFAOYSA-N
XLogP4.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole
CID 79435546
(1R)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356977
2-(4-chlorophenyl)-N-ethyl-3-(3-ethyl-1-methylpyrazol-5-yl)propan-1-amine
CID 79433325
1-(4-aminophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 106695553
2-(3-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)propan-1-amine
CID 79443187
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanamine
CID 105160183
1-(2,6-dimethyl-4-pyridinyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 107503326
1-(3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
CID 105160252
N-ethyl-3-(3-ethyl-1-methylpyrazol-5-yl)-2-(2-methylphenyl)propan-1-amine
CID 79423682
2-(3-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 79443035
5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79418365
5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole
CID 66043765

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole (CID 79437173) is 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole is CCc1cc(CC(CBr)c2ccc(C)cc2)n(C)n1.
What is the InChIKey of 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole?
The InChIKey is ODMXAAJERWIXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-4-15-10-16(19(3)18-15)9-14(11-17)13-7-5-12(2)6-8-13/h5-8,10,14H,4,9,11H2,1-3H3.
What are the key properties of 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole?
5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole has a molecular weight of 321.26 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 79437173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).