3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole

C17H22BrClN2 — CID 79433889

IUPAC3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC(CCl)c2ccc(Br)cc2)n1
InChIInChI=1S/C17H22BrClN2/c1-3-17(4-2)21-10-9-16(20-21)11-14(12-19)13-5-7-15(18)8-6-13/h5-10,14,17H,3-4,11-12H2,1-2H3
InChIKeyMCWUWFPMWNXAFX-UHFFFAOYSA-N
MW369.73 g/mol
LogP5.57
Rot. Bonds7

About 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole

3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole (PubChem CID 79433889) has the molecular formula C17H22BrClN2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
PubChem CID79433889
Molecular FormulaC17H22BrClN2
Molecular Weight369.73 g/mol
Exact Mass368.07
IUPAC Name3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC(CCl)c2ccc(Br)cc2)n1
InChIInChI=1S/C17H22BrClN2/c1-3-17(4-2)21-10-9-16(20-21)11-14(12-19)13-5-7-15(18)8-6-13/h5-10,14,17H,3-4,11-12H2,1-2H3
InChIKeyMCWUWFPMWNXAFX-UHFFFAOYSA-N
XLogP5.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.73
LogP ≤ 55.57
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

2-(4-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-amine
CID 79430125
3-(3-chloro-2-phenylpropyl)-1-pentan-3-ylpyrazole
CID 66036141
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
2-(3-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-ol
CID 79431157
2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79441726
4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
CID 79435088
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
1-(2,4-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 107947554
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785051
1-(3-bromo-4-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 115808069
2-(4-bromophenyl)-1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64786032

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole?
The IUPAC name of 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole (CID 79433889) is 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(CC(CCl)c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole?
The InChIKey is MCWUWFPMWNXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN2/c1-3-17(4-2)21-10-9-16(20-21)11-14(12-19)13-5-7-15(18)8-6-13/h5-10,14,17H,3-4,11-12H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole?
3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole has a molecular weight of 369.73 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole is sourced from PubChem (CID 79433889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).