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

C16H20BrClN2O — CID 66043139

IUPAC5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
SMILESCOc1cccc(CC(CBr)Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C16H20BrClN2O/c1-11-16(18)15(20(2)19-11)9-13(10-17)7-12-5-4-6-14(8-12)21-3/h4-6,8,13H,7,9-10H2,1-3H3
InChIKeyVYDRAZUXNDXHCL-UHFFFAOYSA-N
MW371.71 g/mol
LogP4.19
Rot. Bonds6

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

5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 66043139) has the molecular formula C16H20BrClN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID66043139
Molecular FormulaC16H20BrClN2O
Molecular Weight371.71 g/mol
Exact Mass370.04
IUPAC Name5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
SMILESCOc1cccc(CC(CBr)Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C16H20BrClN2O/c1-11-16(18)15(20(2)19-11)9-13(10-17)7-12-5-4-6-14(8-12)21-3/h4-6,8,13H,7,9-10H2,1-3H3
InChIKeyVYDRAZUXNDXHCL-UHFFFAOYSA-N
XLogP4.19
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66042322
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 81305018
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)propan-1-ol
CID 66059296
5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
CID 66041537

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole (CID 66043139) is 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole is COc1cccc(CC(CBr)Cc2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is VYDRAZUXNDXHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O/c1-11-16(18)15(20(2)19-11)9-13(10-17)7-12-5-4-6-14(8-12)21-3/h4-6,8,13H,7,9-10H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole?
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 371.71 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 66043139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).