2-(4-bromo-5-methylpyrazol-1-yl)acetate

C6H6BrN2O2- — CID 7015020

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)acetate
SMILESCc1c(Br)cnn1CC(=O)[O-]
InChIInChI=1S/C6H7BrN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyFQEKYGLAIHOXBZ-UHFFFAOYSA-M
MW218.03 g/mol
LogP-0.30
Rot. Bonds2

About 2-(4-bromo-5-methylpyrazol-1-yl)acetate

2-(4-bromo-5-methylpyrazol-1-yl)acetate (PubChem CID 7015020) has the molecular formula C6H6BrN2O2- and a molecular weight of 218.03 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)acetate
PubChem CID7015020
Molecular FormulaC6H6BrN2O2-
Molecular Weight218.03 g/mol
Exact Mass216.96
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)acetate
SMILESCc1c(Br)cnn1CC(=O)[O-]
InChIInChI=1S/C6H7BrN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyFQEKYGLAIHOXBZ-UHFFFAOYSA-M
XLogP-0.30
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.03
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-5-methylpyrazol-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-5-methylpyrazol-1-yl)acetate?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)acetate (CID 7015020) is 2-(4-bromo-5-methylpyrazol-1-yl)acetate.
What is the SMILES notation for 2-(4-bromo-5-methylpyrazol-1-yl)acetate?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)acetate is Cc1c(Br)cnn1CC(=O)[O-].
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)acetate?
The InChIKey is FQEKYGLAIHOXBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7BrN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)acetate?
2-(4-bromo-5-methylpyrazol-1-yl)acetate has a molecular weight of 218.03 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 7015020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).