5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole

C16H20BrClN2 — CID 66041659

IUPAC5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(CBr)c2ccccc2)c1Cl
InChIInChI=1S/C16H20BrClN2/c1-3-14-16(18)15(20(4-2)19-14)10-13(11-17)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyDRAJHBOSGGZYIH-UHFFFAOYSA-N
MW355.71 g/mol
LogP4.84
Rot. Bonds6

About 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole

5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole (PubChem CID 66041659) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole
PubChem CID66041659
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(CBr)c2ccccc2)c1Cl
InChIInChI=1S/C16H20BrClN2/c1-3-14-16(18)15(20(4-2)19-14)10-13(11-17)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyDRAJHBOSGGZYIH-UHFFFAOYSA-N
XLogP4.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 54.84
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-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole
CID 104846518
4-chloro-5-[3-chloro-2-(3-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79423087
2-(2-bromophenyl)-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-1-ol
CID 79437383
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-amine
CID 79432932
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
5-[3-bromo-2-(2-bromophenyl)propyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 79455108
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
5-(3-bromo-2-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 112570654
1-(4-bromo-3-chlorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 115815329
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 105001342
1-(4-bromo-3-fluorophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanol
CID 81432213
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine
CID 107102651

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
The IUPAC name of 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole (CID 66041659) is 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole.
What is the SMILES notation for 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
The canonical SMILES for 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole is CCc1nn(CC)c(CC(CBr)c2ccccc2)c1Cl.
What is the InChIKey of 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
The InChIKey is DRAJHBOSGGZYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-3-14-16(18)15(20(4-2)19-14)10-13(11-17)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3.
What are the key properties of 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole?
5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole has a molecular weight of 355.71 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-phenylpropyl)-4-chloro-1,3-diethylpyrazole is sourced from PubChem (CID 66041659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).