5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole

C15H18BrClN2 — CID 79418198

IUPAC5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1ccccc1C(CBr)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C15H18BrClN2/c1-10-6-4-5-7-13(10)12(9-16)8-14-15(17)11(2)18-19(14)3/h4-7,12H,8-9H2,1-3H3
InChIKeyNRGLZSWYOMOLTA-UHFFFAOYSA-N
MW341.68 g/mol
LogP4.41
Rot. Bonds4

About 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole

5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 79418198) has the molecular formula C15H18BrClN2 and a molecular weight of 341.68 g/mol. Its IUPAC name is 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID79418198
Molecular FormulaC15H18BrClN2
Molecular Weight341.68 g/mol
Exact Mass340.03
IUPAC Name5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1ccccc1C(CBr)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C15H18BrClN2/c1-10-6-4-5-7-13(10)12(9-16)8-14-15(17)11(2)18-19(14)3/h4-7,12H,8-9H2,1-3H3
InChIKeyNRGLZSWYOMOLTA-UHFFFAOYSA-N
XLogP4.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole (CID 79418198) is 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole is Cc1ccccc1C(CBr)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is NRGLZSWYOMOLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2/c1-10-6-4-5-7-13(10)12(9-16)8-14-15(17)11(2)18-19(14)3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 341.68 g/mol, XLogP of 4.41, 4 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]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 79418198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).