5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid

C9H14N2O3 — CID 61389192

IUPAC5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid
SMILESCCC(CC)N1N=C(C(=O)O)CC1=O
InChIInChI=1S/C9H14N2O3/c1-3-6(4-2)11-8(12)5-7(10-11)9(13)14/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyIIMFESKGLDGCCO-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds4

About 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid

5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid (PubChem CID 61389192) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid
PubChem CID61389192
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid
SMILESCCC(CC)N1N=C(C(=O)O)CC1=O
InChIInChI=1S/C9H14N2O3/c1-3-6(4-2)11-8(12)5-7(10-11)9(13)14/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyIIMFESKGLDGCCO-UHFFFAOYSA-N
XLogP0.85
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic 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 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid (CID 61389192) is 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid is CCC(CC)N1N=C(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid?
The InChIKey is IIMFESKGLDGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-6(4-2)11-8(12)5-7(10-11)9(13)14/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid?
5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 61389192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).