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

C9H14N2O3 — CID 83857024

IUPAC3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCc1c(C(C)CC(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-5(4-7(12)13)8-6(2)9(14)11(3)10-8/h5,10H,4H2,1-3H3,(H,12,13)
InChIKeyPDAGKWAZNYLPQX-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.60
Rot. Bonds3

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

3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (PubChem CID 83857024) 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)butanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
PubChem CID83857024
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCc1c(C(C)CC(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-5(4-7(12)13)8-6(2)9(14)11(3)10-8/h5,10H,4H2,1-3H3,(H,12,13)
InChIKeyPDAGKWAZNYLPQX-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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Related Compounds

2-[2-(2-fluoroethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 84670482
2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 58125142
2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butanoic acid
CID 66881197
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82412564
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846163
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846166
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-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846893
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-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83846900

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (CID 83857024) is 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is Cc1c(C(C)CC(=O)O)[nH]n(C)c1=O.
What is the InChIKey of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The InChIKey is PDAGKWAZNYLPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5(4-7(12)13)8-6(2)9(14)11(3)10-8/h5,10H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
3-(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 3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 83857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).