4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole

C15H17Br2ClN2 — CID 79435088

IUPAC4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H17Br2ClN2/c1-3-20-14(15(17)10(2)19-20)8-12(9-18)11-4-6-13(16)7-5-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeySCQLKABHYWAYKK-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.30
Rot. Bonds5

About 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole

4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole (PubChem CID 79435088) has the molecular formula C15H17Br2ClN2 and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
PubChem CID79435088
Molecular FormulaC15H17Br2ClN2
Molecular Weight420.58 g/mol
Exact Mass417.94
IUPAC Name4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H17Br2ClN2/c1-3-20-14(15(17)10(2)19-20)8-12(9-18)11-4-6-13(16)7-5-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeySCQLKABHYWAYKK-UHFFFAOYSA-N
XLogP5.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.30
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

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propan-1-ol
CID 79438552
(1R)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359395
4-bromo-5-[3-bromo-2-(2-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79455166
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66033406
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-(4-bromophenyl)propan-1-ol
CID 79438618
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-chlorophenyl)-N-methylpropan-1-amine
CID 79433938
3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
CID 79433889
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-amine
CID 79440988
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanamine
CID 104998153
3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-(4-methylphenyl)propan-1-amine
CID 79430400
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole (CID 79435088) is 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Br)c1CC(CCl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole?
The InChIKey is SCQLKABHYWAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2ClN2/c1-3-20-14(15(17)10(2)19-20)8-12(9-18)11-4-6-13(16)7-5-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole has a molecular weight of 420.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 79435088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).