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

C9H14N2O3 — CID 83856950

IUPAC3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(C(=O)O)C(C)C)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-4(2)6(9(13)14)7-5(3)8(12)11-10-7/h4,6H,1-3H3,(H,13,14)(H2,10,11,12)
InChIKeyHUYCWNJLXYGWEH-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds3

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

3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83856950) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83856950
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(C(=O)O)C(C)C)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-4(2)6(9(13)14)7-5(3)8(12)11-10-7/h4,6H,1-3H3,(H,13,14)(H2,10,11,12)
InChIKeyHUYCWNJLXYGWEH-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-(4-methyl-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

Related Compounds

2-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 66769139
3-Methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 82406778
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82412564
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)acetic acid
CID 82416213
2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846893
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83846900
3-methyl-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847834
3-methyl-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847837
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83856942
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856943
2-Methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83856945
1-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 83856946

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83856950) is 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is Cc1c(C(C(=O)O)C(C)C)[nH][nH]c1=O.
What is the InChIKey of 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is HUYCWNJLXYGWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4(2)6(9(13)14)7-5(3)8(12)11-10-7/h4,6H,1-3H3,(H,13,14)(H2,10,11,12).
What are the key properties of 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83856950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).