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

C16H20BrClN2 — CID 66048595

IUPAC4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1ccccc1CC(CCl)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C16H20BrClN2/c1-11-6-4-5-7-14(11)8-13(10-18)9-15-16(17)12(2)19-20(15)3/h4-7,13H,8-10H2,1-3H3
InChIKeyJFEDVVDOSNAKOR-UHFFFAOYSA-N
MW355.71 g/mol
LogP4.44
Rot. Bonds5

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

4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole (PubChem CID 66048595) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
PubChem CID66048595
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1ccccc1CC(CCl)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C16H20BrClN2/c1-11-6-4-5-7-14(11)8-13(10-18)9-15-16(17)12(2)19-20(15)3/h4-7,13H,8-10H2,1-3H3
InChIKeyJFEDVVDOSNAKOR-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
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-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043750
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79749615
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
CID 104846442
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-chloro-3-methylphenyl)ethanol
CID 115814606
5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66049674
5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66051020
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethyl]hydrazine
CID 107986094
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114878006

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole (CID 66048595) is 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole is Cc1ccccc1CC(CCl)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole?
The InChIKey is JFEDVVDOSNAKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-11-6-4-5-7-14(11)8-13(10-18)9-15-16(17)12(2)19-20(15)3/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole?
4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole has a molecular weight of 355.71 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66048595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).