2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid

C10H16N2O3 — CID 112710665

IUPAC2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(=O)n(C)n1C
InChIInChI=1S/C10H16N2O3/c1-6(2)9(10(14)15)7-5-8(13)12(4)11(7)3/h5-6,9H,1-4H3,(H,14,15)
InChIKeyVJLFEKMYFKGDND-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.55
Rot. Bonds3

About 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid

2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid (PubChem CID 112710665) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid
PubChem CID112710665
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(=O)n(C)n1C
InChIInChI=1S/C10H16N2O3/c1-6(2)9(10(14)15)7-5-8(13)12(4)11(7)3/h5-6,9H,1-4H3,(H,14,15)
InChIKeyVJLFEKMYFKGDND-UHFFFAOYSA-N
XLogP0.55
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid (CID 112710665) is 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(=O)n(C)n1C.
What is the InChIKey of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
The InChIKey is VJLFEKMYFKGDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(2)9(10(14)15)7-5-8(13)12(4)11(7)3/h5-6,9H,1-4H3,(H,14,15).
What are the key properties of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 112710665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).