5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole

C16H20BrClN2 — CID 79435546

IUPAC5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CBr)c2ccc(Cl)cc2)n(CC)n1
InChIInChI=1S/C16H20BrClN2/c1-3-15-10-16(20(4-2)19-15)9-13(11-17)12-5-7-14(18)8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3
InChIKeyPLTYAJIEIFLRCF-UHFFFAOYSA-N
MW355.71 g/mol
LogP4.84
Rot. Bonds6

About 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole

5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole (PubChem CID 79435546) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole
PubChem CID79435546
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC(CBr)c2ccc(Cl)cc2)n(CC)n1
InChIInChI=1S/C16H20BrClN2/c1-3-15-10-16(20(4-2)19-15)9-13(11-17)12-5-7-14(18)8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3
InChIKeyPLTYAJIEIFLRCF-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-(2-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79418365
5-[3-bromo-2-(2-bromophenyl)propyl]-1,3-diethylpyrazole
CID 79455109
5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole
CID 79437173
[1-(3-chloro-4-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)ethyl]hydrazine
CID 105218225
2-(4-chlorophenyl)-N-ethyl-3-(3-ethyl-1-methylpyrazol-5-yl)propan-1-amine
CID 79433325
1-(4-chloro-3-methylphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanamine
CID 105001648
2-[3-bromo-2-(4-chlorophenyl)propyl]-5-ethylthiophene
CID 79434857
1-(5-chloro-2-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanamine
CID 105001602
1-(3-chlorophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-amine
CID 66147462
2-(3-chlorophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431093
2-(2-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propan-1-ol
CID 79454682
4-[2-(1,3-diethylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
CID 115480834

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole?
The IUPAC name of 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole (CID 79435546) is 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole.
What is the SMILES notation for 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole?
The canonical SMILES for 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole is CCc1cc(CC(CBr)c2ccc(Cl)cc2)n(CC)n1.
What is the InChIKey of 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole?
The InChIKey is PLTYAJIEIFLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-3-15-10-16(20(4-2)19-15)9-13(11-17)12-5-7-14(18)8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(4-chlorophenyl)propyl]-1,3-diethylpyrazole?
5-[3-bromo-2-(4-chlorophenyl)propyl]-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-(4-chlorophenyl)propyl]-1,3-diethylpyrazole is sourced from PubChem (CID 79435546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).