5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole

C17H23BrN2O — CID 66043765

IUPAC5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole
SMILESCCc1cc(CC(CBr)Cc2ccccc2OC)n(C)n1
InChIInChI=1S/C17H23BrN2O/c1-4-15-11-16(20(2)19-15)10-13(12-18)9-14-7-5-6-8-17(14)21-3/h5-8,11,13H,4,9-10,12H2,1-3H3
InChIKeySGAVMQXFZFTCPX-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.79
Rot. Bonds7

About 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole

5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole (PubChem CID 66043765) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole
PubChem CID66043765
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole
SMILESCCc1cc(CC(CBr)Cc2ccccc2OC)n(C)n1
InChIInChI=1S/C17H23BrN2O/c1-4-15-11-16(20(2)19-15)10-13(12-18)9-14-7-5-6-8-17(14)21-3/h5-8,11,13H,4,9-10,12H2,1-3H3
InChIKeySGAVMQXFZFTCPX-UHFFFAOYSA-N
XLogP3.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.79
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-(chloromethyl)-3-(2-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
CID 66048380
5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
CID 103018527
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
CID 66041158
6-(3-ethyl-1-methylpyrazol-5-yl)-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpyrimidin-4-amine
CID 110225672
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
1-[2-(difluoromethoxy)phenyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104999216
[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-ethylphenyl)ethyl]hydrazine
CID 105317187
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(3-methoxy-4-methylphenyl)-N-methylethanamine
CID 104999107
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole (CID 66043765) is 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole is CCc1cc(CC(CBr)Cc2ccccc2OC)n(C)n1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole?
The InChIKey is SGAVMQXFZFTCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-4-15-11-16(20(2)19-15)10-13(12-18)9-14-7-5-6-8-17(14)21-3/h5-8,11,13H,4,9-10,12H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole?
5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole has a molecular weight of 351.29 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66043765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).