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

C9H14N2O3 — CID 83857025

IUPAC3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
SMILESCc1c(CC(C)C(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-5(9(13)14)4-7-6(2)8(12)11(3)10-7/h5,10H,4H2,1-3H3,(H,13,14)
InChIKeyPFFZZNNLDTZLLS-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.29
Rot. Bonds3

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

3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid (PubChem CID 83857025) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
PubChem CID83857025
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
SMILESCc1c(CC(C)C(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-5(9(13)14)4-7-6(2)8(12)11(3)10-7/h5,10H,4H2,1-3H3,(H,13,14)
InChIKeyPFFZZNNLDTZLLS-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid (CID 83857025) is 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid is Cc1c(CC(C)C(=O)O)[nH]n(C)c1=O.
What is the InChIKey of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
The InChIKey is PFFZZNNLDTZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5(9(13)14)4-7-6(2)8(12)11(3)10-7/h5,10H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83857025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).