2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid

C12H11BrN2O2 — CID 82528327

IUPAC2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O2/c1-8-9(5-12(16)17)7-14-15(8)11-4-2-3-10(13)6-11/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeyXLBCDYQJNQMOLJ-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.57
Rot. Bonds3

About 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid

2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid (PubChem CID 82528327) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
PubChem CID82528327
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O2/c1-8-9(5-12(16)17)7-14-15(8)11-4-2-3-10(13)6-11/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeyXLBCDYQJNQMOLJ-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119232427
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679
2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241465
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]propan-2-amine
CID 82528324
4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole
CID 66437281
1-(3-bromophenyl)-5-methyl-N-(2H-tetrazol-5-yl)pyrazole-4-carboxamide
CID 56781570
[1-(3-bromophenyl)-5-ethylpyrazol-4-yl]methanamine
CID 66440713
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione
CID 118969811
2-[1-(3-bromophenyl)-5-methoxypyrazol-4-yl]ethanol
CID 115069018
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid (CID 82528327) is 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)cnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid?
The InChIKey is XLBCDYQJNQMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-9(5-12(16)17)7-14-15(8)11-4-2-3-10(13)6-11/h2-4,6-7H,5H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid?
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid has a molecular weight of 295.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 82528327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).