5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole

C16H20BrClN2 — CID 104846532

IUPAC5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(C)C(Br)c1ccccc1
InChIInChI=1S/C16H20BrClN2/c1-4-20-14(16(18)12(3)19-20)10-11(2)15(17)13-8-6-5-7-9-13/h5-9,11,15H,4,10H2,1-3H3
InChIKeyFGVNZAJSOCTSGJ-UHFFFAOYSA-N
MW355.71 g/mol
LogP5.18
Rot. Bonds5

About 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole

5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 104846532) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID104846532
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(C)C(Br)c1ccccc1
InChIInChI=1S/C16H20BrClN2/c1-4-20-14(16(18)12(3)19-20)10-11(2)15(17)13-8-6-5-7-9-13/h5-9,11,15H,4,10H2,1-3H3
InChIKeyFGVNZAJSOCTSGJ-UHFFFAOYSA-N
XLogP5.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.71
LogP ≤ 55.18
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-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
2-(2-bromophenyl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propanoic acid
CID 79434068
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66040753
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-methylphenyl)propan-1-ol
CID 79424330
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-1-phenylpropan-1-ol
CID 104846129
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
CID 79430519
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-ol
CID 79431173
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491483
3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
CID 115481077
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole (CID 104846532) is 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(C)C(Br)c1ccccc1.
What is the InChIKey of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is FGVNZAJSOCTSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-4-20-14(16(18)12(3)19-20)10-11(2)15(17)13-8-6-5-7-9-13/h5-9,11,15H,4,10H2,1-3H3.
What are the key properties of 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole?
5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 355.71 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 104846532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).