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

C16H20BrClN2 — CID 66043750

IUPAC5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1ccccc1CC(CBr)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C16H20BrClN2/c1-11-6-4-5-7-14(11)8-13(10-17)9-15-16(18)12(2)19-20(15)3/h4-7,13H,8-10H2,1-3H3
InChIKeyBKRRCCYYZGJELT-UHFFFAOYSA-N
MW355.71 g/mol
LogP4.49
Rot. Bonds5

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

5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 66043750) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID66043750
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1ccccc1CC(CBr)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C16H20BrClN2/c1-11-6-4-5-7-14(11)8-13(10-17)9-15-16(18)12(2)19-20(15)3/h4-7,13H,8-10H2,1-3H3
InChIKeyBKRRCCYYZGJELT-UHFFFAOYSA-N
XLogP4.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 54.49
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

4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 66048595
5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 79418198
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66040753
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043139
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984618
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-methylphenyl)propan-1-amine
CID 79420924
5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
CID 83141707
1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996816
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]butan-1-ol
CID 66057532
3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
CID 113456098
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole (CID 66043750) is 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole is Cc1ccccc1CC(CBr)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is BKRRCCYYZGJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-11-6-4-5-7-14(11)8-13(10-17)9-15-16(18)12(2)19-20(15)3/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 355.71 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 66043750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).