3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid

C14H15BrN2O3 — CID 84611906

IUPAC3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nn(C)c(CCC(=O)O)c1Br
InChIInChI=1S/C14H15BrN2O3/c1-17-10(7-8-12(18)19)13(15)14(16-17)9-5-3-4-6-11(9)20-2/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeySPSGDRLUKIYQAR-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid

3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid (PubChem CID 84611906) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid
PubChem CID84611906
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nn(C)c(CCC(=O)O)c1Br
InChIInChI=1S/C14H15BrN2O3/c1-17-10(7-8-12(18)19)13(15)14(16-17)9-5-3-4-6-11(9)20-2/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeySPSGDRLUKIYQAR-UHFFFAOYSA-N
XLogP2.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-5-(2-methoxyphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 84611903
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
3-[2-(2-methoxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 39195746
4-(chloromethyl)-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444106
3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid
CID 84605500
2-[6-(2-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82444119
3-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82303207
3-[5-(2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302130
3-[2-(2-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301524
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
3-[5-bromo-3-methyl-2-(2-methylphenyl)imidazol-4-yl]propanoic acid
CID 84605394
4-acetyl-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444114

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid (CID 84611906) is 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid is COc1ccccc1-c1nn(C)c(CCC(=O)O)c1Br.
What is the InChIKey of 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid?
The InChIKey is SPSGDRLUKIYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17-10(7-8-12(18)19)13(15)14(16-17)9-5-3-4-6-11(9)20-2/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid?
3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid is sourced from PubChem (CID 84611906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).