2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid

C16H19BrN2O2 — CID 79431382

IUPAC2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
SMILESCCc1cc(CC(C(=O)O)c2cccc(Br)c2)n(CC)n1
InChIInChI=1S/C16H19BrN2O2/c1-3-13-9-14(19(4-2)18-13)10-15(16(20)21)11-6-5-7-12(17)8-11/h5-9,15H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRMFXFTAMVPGTCA-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.64
Rot. Bonds6

About 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid

2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid (PubChem CID 79431382) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
PubChem CID79431382
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
SMILESCCc1cc(CC(C(=O)O)c2cccc(Br)c2)n(CC)n1
InChIInChI=1S/C16H19BrN2O2/c1-3-13-9-14(19(4-2)18-13)10-15(16(20)21)11-6-5-7-12(17)8-11/h5-9,15H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRMFXFTAMVPGTCA-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431093
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
CID 79431391
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(3-fluorophenyl)propanoic acid
CID 79441236
3-(3,5-diethylpyrazol-1-yl)-2-phenylpropanoic acid
CID 82692790
1-(3-aminophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanol
CID 106695853
1-(2,4-dibromophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanol
CID 107947608
2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641517
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930828
2-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 79434391
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid (CID 79431382) is 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid is CCc1cc(CC(C(=O)O)c2cccc(Br)c2)n(CC)n1.
What is the InChIKey of 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid?
The InChIKey is RMFXFTAMVPGTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-3-13-9-14(19(4-2)18-13)10-15(16(20)21)11-6-5-7-12(17)8-11/h5-9,15H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid?
2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid has a molecular weight of 351.24 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid is sourced from PubChem (CID 79431382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).