4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid

C11H17BrN2O2 — CID 81008021

IUPAC4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid
SMILESCCn1nc(C)c(Br)c1CCC(C)C(=O)O
InChIInChI=1S/C11H17BrN2O2/c1-4-14-9(10(12)8(3)13-14)6-5-7(2)11(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyXPEHUXITXSGUBZ-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.63
Rot. Bonds5

About 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid

4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid (PubChem CID 81008021) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid
PubChem CID81008021
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid
SMILESCCn1nc(C)c(Br)c1CCC(C)C(=O)O
InChIInChI=1S/C11H17BrN2O2/c1-4-14-9(10(12)8(3)13-14)6-5-7(2)11(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyXPEHUXITXSGUBZ-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid 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 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid (CID 81008021) is 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid is CCn1nc(C)c(Br)c1CCC(C)C(=O)O.
What is the InChIKey of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid?
The InChIKey is XPEHUXITXSGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-4-14-9(10(12)8(3)13-14)6-5-7(2)11(15)16/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid?
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid has a molecular weight of 289.17 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 81008021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).