3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole

C16H20Br2N2 — CID 79434464

IUPAC3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC(CBr)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H20Br2N2/c1-3-12(2)20-9-8-16(19-20)10-14(11-17)13-4-6-15(18)7-5-13/h4-9,12,14H,3,10-11H2,1-2H3
InChIKeyMJHNWTNPMLDTSG-UHFFFAOYSA-N
MW400.16 g/mol
LogP5.34
Rot. Bonds6

About 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole

3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole (PubChem CID 79434464) has the molecular formula C16H20Br2N2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
PubChem CID79434464
Molecular FormulaC16H20Br2N2
Molecular Weight400.16 g/mol
Exact Mass398.00
IUPAC Name3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC(CBr)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H20Br2N2/c1-3-12(2)20-9-8-16(19-20)10-14(11-17)13-4-6-15(18)7-5-13/h4-9,12,14H,3,10-11H2,1-2H3
InChIKeyMJHNWTNPMLDTSG-UHFFFAOYSA-N
XLogP5.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.16
LogP ≤ 55.34
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-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
CID 79433889
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79441726
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol
CID 66060549
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
[1-(5-bromo-2-methylphenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312551
1-(3-bromo-5-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 66425234
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778474

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole (CID 79434464) is 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(CC(CBr)c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole?
The InChIKey is MJHNWTNPMLDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2/c1-3-12(2)20-9-8-16(19-20)10-14(11-17)13-4-6-15(18)7-5-13/h4-9,12,14H,3,10-11H2,1-2H3.
What are the key properties of 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole?
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole has a molecular weight of 400.16 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 79434464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).