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

C9H14N2O3 — CID 83856727

IUPAC3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(=O)n(C)n1C
InChIInChI=1S/C9H14N2O3/c1-6(4-9(13)14)7-5-8(12)11(3)10(7)2/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyNGYZZAWENYHIFF-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.30
Rot. Bonds3

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

3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid (PubChem CID 83856727) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid
PubChem CID83856727
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(=O)n(C)n1C
InChIInChI=1S/C9H14N2O3/c1-6(4-9(13)14)7-5-8(12)11(3)10(7)2/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyNGYZZAWENYHIFF-UHFFFAOYSA-N
XLogP0.30
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846890
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846891
2-methyl-3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846897
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83846898
2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83847832
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)propanoic acid
CID 83856701
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)-2-methylpropanoic acid
CID 83856728

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
The IUPAC name of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid (CID 83856727) is 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid is CC(CC(=O)O)c1cc(=O)n(C)n1C.
What is the InChIKey of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
The InChIKey is NGYZZAWENYHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(4-9(13)14)7-5-8(12)11(3)10(7)2/h5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
3-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.30, 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)butanoic acid is sourced from PubChem (CID 83856727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).