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

C13H13BrN2O3 — CID 116818732

IUPAC3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1cccc(-n2cc(Br)c(CCC(=O)O)n2)c1
InChIInChI=1S/C13H13BrN2O3/c1-19-10-4-2-3-9(7-10)16-8-11(14)12(15-16)5-6-13(17)18/h2-4,7-8H,5-6H2,1H3,(H,17,18)
InChIKeyHGPUXNVBGRXBAX-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.66
Rot. Bonds5

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

3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 116818732) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid
PubChem CID116818732
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1cccc(-n2cc(Br)c(CCC(=O)O)n2)c1
InChIInChI=1S/C13H13BrN2O3/c1-19-10-4-2-3-9(7-10)16-8-11(14)12(15-16)5-6-13(17)18/h2-4,7-8H,5-6H2,1H3,(H,17,18)
InChIKeyHGPUXNVBGRXBAX-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 82295157
methyl 3-(methoxymethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 66777683
3-[1-(3-methoxyphenyl)-2-methylimidazol-4-yl]propanoic acid
CID 82301682
2-[1-(3-methoxyphenyl)pyrazol-3-yl]acetic acid
CID 82390451
3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 165473214
3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
CID 82444203
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 171132838
[4-bromo-1-(3-fluorophenyl)pyrazol-3-yl]methanol
CID 116818765
2-[4-bromo-1-(4-methoxyphenyl)pyrazol-3-yl]ethanamine
CID 116818582
3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
CID 84611921
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
CID 82513156

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid (CID 116818732) is 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid is COc1cccc(-n2cc(Br)c(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is HGPUXNVBGRXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-19-10-4-2-3-9(7-10)16-8-11(14)12(15-16)5-6-13(17)18/h2-4,7-8H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid?
3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 116818732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).