3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid

C15H16Br2N2O2 — CID 79431391

IUPAC3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
SMILESCCn1nc(C)c(Br)c1CC(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H16Br2N2O2/c1-3-19-13(14(17)9(2)18-19)8-12(15(20)21)10-5-4-6-11(16)7-10/h4-7,12H,3,8H2,1-2H3,(H,20,21)
InChIKeyIXSJQUHFXFGICA-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.15
Rot. Bonds5

About 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid (PubChem CID 79431391) has the molecular formula C15H16Br2N2O2 and a molecular weight of 416.11 g/mol. Its IUPAC name is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
PubChem CID79431391
Molecular FormulaC15H16Br2N2O2
Molecular Weight416.11 g/mol
Exact Mass413.96
IUPAC Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
SMILESCCn1nc(C)c(Br)c1CC(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H16Br2N2O2/c1-3-19-13(14(17)9(2)18-19)8-12(15(20)21)10-5-4-6-11(16)7-10/h4-7,12H,3,8H2,1-2H3,(H,20,21)
InChIKeyIXSJQUHFXFGICA-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431382
1-(3-aminophenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 106695693
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930828
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
CID 79430519
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
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-cyclopropylphenyl)ethanol
CID 79972588
4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid
CID 104681049
2-(2-bromophenyl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propanoic acid
CID 79434068
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-chlorophenyl)-N-methylpropan-1-amine
CID 79433938
4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
CID 79435088

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid?
The IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid (CID 79431391) is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid is CCn1nc(C)c(Br)c1CC(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid?
The InChIKey is IXSJQUHFXFGICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O2/c1-3-19-13(14(17)9(2)18-19)8-12(15(20)21)10-5-4-6-11(16)7-10/h4-7,12H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid?
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid has a molecular weight of 416.11 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 79431391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).