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

C7H9BrN2O2 — CID 819616

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyDBQZMBXCYZSMDQ-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.35
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid (PubChem CID 819616) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid
PubChem CID819616
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyDBQZMBXCYZSMDQ-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid (CID 819616) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid is Cc1nn(CC(=O)O)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid?
The InChIKey is DBQZMBXCYZSMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid has a molecular weight of 233.06 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 819616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).