5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole

C17H23BrN2 — CID 79418365

IUPAC5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CBr)c2ccccc2C)n(CC)n1
InChIInChI=1S/C17H23BrN2/c1-4-15-11-16(20(5-2)19-15)10-14(12-18)17-9-7-6-8-13(17)3/h6-9,11,14H,4-5,10,12H2,1-3H3
InChIKeyOMZNSZRMWMPVHC-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.50
Rot. Bonds6

About 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole

5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole (PubChem CID 79418365) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole
PubChem CID79418365
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CBr)c2ccccc2C)n(CC)n1
InChIInChI=1S/C17H23BrN2/c1-4-15-11-16(20(5-2)19-15)10-14(12-18)17-9-7-6-8-13(17)3/h6-9,11,14H,4-5,10,12H2,1-3H3
InChIKeyOMZNSZRMWMPVHC-UHFFFAOYSA-N
XLogP4.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.50
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-(2-bromophenyl)propyl]-1,3-diethylpyrazole
CID 79455109
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-methylphenyl)propan-1-amine
CID 79420760
2-(2-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propan-1-ol
CID 79454682
5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole
CID 79435546
N-ethyl-3-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-methylphenyl)propan-1-amine
CID 79423700
N-ethyl-3-(3-ethyl-1-methylpyrazol-5-yl)-2-(2-methylphenyl)propan-1-amine
CID 79423682
1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
CID 79418449
[2-(1,3-diethylpyrazol-5-yl)-1-(4-methyl-3-pyridinyl)ethyl]hydrazine
CID 105279906
1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene
CID 79418694
4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
2-(1,3-diethylpyrazol-5-yl)-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 105001550
5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole
CID 79437173

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole?
The IUPAC name of 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole (CID 79418365) is 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole.
What is the SMILES notation for 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole?
The canonical SMILES for 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole is CCc1cc(CC(CBr)c2ccccc2C)n(CC)n1.
What is the InChIKey of 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole?
The InChIKey is OMZNSZRMWMPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-4-15-11-16(20(5-2)19-15)10-14(12-18)17-9-7-6-8-13(17)3/h6-9,11,14H,4-5,10,12H2,1-3H3.
What are the key properties of 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole?
5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole has a molecular weight of 335.29 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole is sourced from PubChem (CID 79418365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).