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

C10H16N2O3 — CID 83856729

IUPAC3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid
SMILESCn1c(C(C)(C)CC(=O)O)cc(=O)n1C
InChIInChI=1S/C10H16N2O3/c1-10(2,6-9(14)15)7-5-8(13)12(4)11(7)3/h5H,6H2,1-4H3,(H,14,15)
InChIKeyLRFKYAUELYKNAS-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.48
Rot. Bonds3

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

3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid (PubChem CID 83856729) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid
PubChem CID83856729
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid
SMILESCn1c(C(C)(C)CC(=O)O)cc(=O)n1C
InChIInChI=1S/C10H16N2O3/c1-10(2,6-9(14)15)7-5-8(13)12(4)11(7)3/h5H,6H2,1-4H3,(H,14,15)
InChIKeyLRFKYAUELYKNAS-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83847832
3-methyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847833
2,2-dimethyl-3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83847835
3-methyl-3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847836
3-(1,2-Dimethyl-5-oxopyrazol-3-yl)propanoic acid
CID 83856692
2-(1,2-Dimethyl-5-oxopyrazol-3-yl)butanoic acid
CID 83856702
1-(1,2-Dimethyl-5-oxopyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 83856705
3-(1,2-Dimethyl-5-oxopyrazol-3-yl)butanoic acid
CID 83856727
3-(1,2-Dimethyl-5-oxopyrazol-3-yl)-2-methylpropanoic acid
CID 83856728
3-(1,2-Dimethyl-5-oxopyrazol-3-yl)-2,2-dimethylpropanoic acid
CID 83856730
3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-3-methylbutanoic acid
CID 83857026
3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2,2-dimethylpropanoic acid
CID 83857027

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid (CID 83856729) is 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid is Cn1c(C(C)(C)CC(=O)O)cc(=O)n1C.
What is the InChIKey of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
The InChIKey is LRFKYAUELYKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,6-9(14)15)7-5-8(13)12(4)11(7)3/h5H,6H2,1-4H3,(H,14,15).
What are the key properties of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid?
3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 83856729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).