2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid

C9H14N2O3 — CID 83856973

IUPAC2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-5-6(10-11-7(5)12)4-9(2,3)8(13)14/h4H2,1-3H3,(H,13,14)(H2,10,11,12)
InChIKeyPXUXJXMAZMTHKA-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.66
Rot. Bonds3

About 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid

2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (PubChem CID 83856973) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
PubChem CID83856973
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-5-6(10-11-7(5)12)4-9(2,3)8(13)14/h4H2,1-3H3,(H,13,14)(H2,10,11,12)
InChIKeyPXUXJXMAZMTHKA-UHFFFAOYSA-N
XLogP0.66
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic 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 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (CID 83856973) is 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is Cc1c(CC(C)(C)C(=O)O)[nH][nH]c1=O.
What is the InChIKey of 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The InChIKey is PXUXJXMAZMTHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-6(10-11-7(5)12)4-9(2,3)8(13)14/h4H2,1-3H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is sourced from PubChem (CID 83856973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).