3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid

C14H15BrN2O3 — CID 84611915

IUPAC3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nn(C)cc2CCC(=O)O)cc1Br
InChIInChI=1S/C14H15BrN2O3/c1-17-8-10(4-6-13(18)19)14(16-17)9-3-5-12(20-2)11(15)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,18,19)
InChIKeyWVKREEVRZHPSLW-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.88
Rot. Bonds5

About 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid

3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid (PubChem CID 84611915) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
PubChem CID84611915
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nn(C)cc2CCC(=O)O)cc1Br
InChIInChI=1S/C14H15BrN2O3/c1-17-8-10(4-6-13(18)19)14(16-17)9-3-5-12(20-2)11(15)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,18,19)
InChIKeyWVKREEVRZHPSLW-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

2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
CID 84606316
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041010
5-(aminomethyl)-6-(3-bromo-4-methoxyphenyl)-2-methylpyridazin-3-one
CID 84605771
3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 39096185
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
3-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871979
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 84611926
4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82135516

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid (CID 84611915) is 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid is COc1ccc(-c2nn(C)cc2CCC(=O)O)cc1Br.
What is the InChIKey of 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid?
The InChIKey is WVKREEVRZHPSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17-8-10(4-6-13(18)19)14(16-17)9-3-5-12(20-2)11(15)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid?
3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-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-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 84611915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).