3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C8H12N2O3 — CID 83846896

IUPAC3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCC(C)(CC(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-8(2,4-7(12)13)5-3-6(11)10-9-5/h3H,4H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyCXYKRMBBCAQBHZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds3

About 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83846896) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83846896
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCC(C)(CC(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-8(2,4-7(12)13)5-3-6(11)10-9-5/h3H,4H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyCXYKRMBBCAQBHZ-UHFFFAOYSA-N
XLogP0.46
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic 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 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83846896) is 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is CC(C)(CC(=O)O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is CXYKRMBBCAQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-8(2,4-7(12)13)5-3-6(11)10-9-5/h3H,4H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83846896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).