4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole

C16H21BrN2 — CID 66041542

IUPAC4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CBr)Cc2ccccc2C)cn1
InChIInChI=1S/C16H21BrN2/c1-3-19-12-15(11-18-19)8-14(10-17)9-16-7-5-4-6-13(16)2/h4-7,11-12,14H,3,8-10H2,1-2H3
InChIKeyXWMCTFJFBXLDBR-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.01
Rot. Bonds6

About 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole

4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole (PubChem CID 66041542) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
PubChem CID66041542
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CBr)Cc2ccccc2C)cn1
InChIInChI=1S/C16H21BrN2/c1-3-19-12-15(11-18-19)8-14(10-17)9-16-7-5-4-6-13(16)2/h4-7,11-12,14H,3,8-10H2,1-2H3
InChIKeyXWMCTFJFBXLDBR-UHFFFAOYSA-N
XLogP4.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
CID 113456098
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
N-methyl-2-[(2-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62515440
2-[(1-ethylpyrazol-4-yl)methyl]butan-1-amine
CID 62505904
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
CID 46988388
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
2-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 63496886
[1-(2,3-dimethylphenyl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291272
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450944
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
1,4-diethylpyrazole;ethane
CID 143641951

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole (CID 66041542) is 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole is CCn1cc(CC(CBr)Cc2ccccc2C)cn1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole?
The InChIKey is XWMCTFJFBXLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-3-19-12-15(11-18-19)8-14(10-17)9-16-7-5-4-6-13(16)2/h4-7,11-12,14H,3,8-10H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole?
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole has a molecular weight of 321.26 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole is sourced from PubChem (CID 66041542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).