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

C7H8BrN2O2- — CID 4744026

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
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)/p-1
InChIKeyDBQZMBXCYZSMDQ-UHFFFAOYSA-M
MW232.06 g/mol
LogP0.01
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 4744026) has the molecular formula C7H8BrN2O2- and a molecular weight of 232.06 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID4744026
Molecular FormulaC7H8BrN2O2-
Molecular Weight232.06 g/mol
Exact Mass230.98
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
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)/p-1
InChIKeyDBQZMBXCYZSMDQ-UHFFFAOYSA-M
XLogP0.01
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate (CID 4744026) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)[O-])c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is DBQZMBXCYZSMDQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 232.06 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 4744026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).