2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid

C7H9BrN2O2 — CID 70996237

IUPAC2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid
SMILESCc1c(Br)c(CC(=O)O)nn1C
InChIInChI=1S/C7H9BrN2O2/c1-4-7(8)5(3-6(11)12)9-10(4)2/h3H2,1-2H3,(H,11,12)
InChIKeyBPKFNFOWGBSVIJ-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.12
Rot. Bonds2

About 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid

2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid (PubChem CID 70996237) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid
PubChem CID70996237
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid
SMILESCc1c(Br)c(CC(=O)O)nn1C
InChIInChI=1S/C7H9BrN2O2/c1-4-7(8)5(3-6(11)12)9-10(4)2/h3H2,1-2H3,(H,11,12)
InChIKeyBPKFNFOWGBSVIJ-UHFFFAOYSA-N
XLogP1.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid (CID 70996237) is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid is Cc1c(Br)c(CC(=O)O)nn1C.
What is the InChIKey of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid?
The InChIKey is BPKFNFOWGBSVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4-7(8)5(3-6(11)12)9-10(4)2/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid?
2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid has a molecular weight of 233.06 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 70996237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).