2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid

C9H14N2O3 — CID 83857000

IUPAC2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH]n(C)c(=O)c1C
InChIInChI=1S/C9H14N2O3/c1-4-6(9(13)14)7-5(2)8(12)11(3)10-7/h6,10H,4H2,1-3H3,(H,13,14)
InChIKeyRERKNEKILPZIFF-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.60
Rot. Bonds3

About 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid

2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (PubChem CID 83857000) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
PubChem CID83857000
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH]n(C)c(=O)c1C
InChIInChI=1S/C9H14N2O3/c1-4-6(9(13)14)7-5(2)8(12)11(3)10-7/h6,10H,4H2,1-3H3,(H,13,14)
InChIKeyRERKNEKILPZIFF-UHFFFAOYSA-N
XLogP0.60
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (CID 83857000) is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is CCC(C(=O)O)c1[nH]n(C)c(=O)c1C.
What is the InChIKey of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The InChIKey is RERKNEKILPZIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-6(9(13)14)7-5(2)8(12)11(3)10-7/h6,10H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 83857000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).