3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid

C11H16N2O3 — CID 2984081

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)O)c1C
InChIInChI=1S/C11H16N2O3/c1-6(5-10(15)16)13-8(3)11(9(4)14)7(2)12-13/h6H,5H2,1-4H3,(H,15,16)
InChIKeyUHEKEXSWYZMSDA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.74
Rot. Bonds4

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid (PubChem CID 2984081) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid
PubChem CID2984081
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)O)c1C
InChIInChI=1S/C11H16N2O3/c1-6(5-10(15)16)13-8(3)11(9(4)14)7(2)12-13/h6H,5H2,1-4H3,(H,15,16)
InChIKeyUHEKEXSWYZMSDA-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid
CID 736514
3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096386
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 653648
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3157461
1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 136903
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1133641
1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 16781597
4-Formyl-3,5-dimethyl-1H-pyrazole-1-propanoic acid
CID 30491485
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 6486756
2-oxo-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
CID 7131332
3-(3,4,5-Trimethyl-pyrazol-1-yl)-butyric acid
CID 3160220
1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 24693890

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid (CID 2984081) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid is CC(=O)c1c(C)nn(C(C)CC(=O)O)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid?
The InChIKey is UHEKEXSWYZMSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-6(5-10(15)16)13-8(3)11(9(4)14)7(2)12-13/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 2984081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).