4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid

C8H12N2O3 — CID 131870736

IUPAC4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid
SMILESCC1=NN(CCCC(=O)O)C(=O)C1
InChIInChI=1S/C8H12N2O3/c1-6-5-7(11)10(9-6)4-2-3-8(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyAOJGHPPKQAZFRF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds4

About 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid

4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid (PubChem CID 131870736) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid
PubChem CID131870736
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid
SMILESCC1=NN(CCCC(=O)O)C(=O)C1
InChIInChI=1S/C8H12N2O3/c1-6-5-7(11)10(9-6)4-2-3-8(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyAOJGHPPKQAZFRF-UHFFFAOYSA-N
XLogP0.46
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-methyl-5-oxo-4H-pyrazol-1-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 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid (CID 131870736) is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid is CC1=NN(CCCC(=O)O)C(=O)C1.
What is the InChIKey of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid?
The InChIKey is AOJGHPPKQAZFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6-5-7(11)10(9-6)4-2-3-8(12)13/h2-5H2,1H3,(H,12,13).
What are the key properties of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid?
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)butanoic acid is sourced from PubChem (CID 131870736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).