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

C13H13BrN2O2 — CID 82868711

IUPAC2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCn1ccc(CC(C(=O)O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2/c1-16-7-6-11(15-16)8-12(13(17)18)9-2-4-10(14)5-3-9/h2-7,12H,8H2,1H3,(H,17,18)
InChIKeyAUWNYXWPFMYUIT-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.59
Rot. Bonds4

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

2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 82868711) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID82868711
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCn1ccc(CC(C(=O)O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2/c1-16-7-6-11(15-16)8-12(13(17)18)9-2-4-10(14)5-3-9/h2-7,12H,8H2,1H3,(H,17,18)
InChIKeyAUWNYXWPFMYUIT-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
CID 82870176
1-(4-bromophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876754
2,3-dimethyl-4-(1-methylpyrazol-3-yl)butanoic acid
CID 82882518
3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
CID 82881676
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
N-[2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propyl]-2-methylpropan-1-amine
CID 82870027
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
CID 79440396
2-bromo-1-(1-methylpyrazol-3-yl)hexan-3-one
CID 79786022
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
1-(5-bromo-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82870137
1-(3-bromo-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828801
2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
CID 105404805

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid (CID 82868711) is 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid is Cn1ccc(CC(C(=O)O)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is AUWNYXWPFMYUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-7-6-11(15-16)8-12(13(17)18)9-2-4-10(14)5-3-9/h2-7,12H,8H2,1H3,(H,17,18).
What are the key properties of 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 309.16 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 82868711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).