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

C10H14N2O3 — CID 653648

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCC(=O)c1c(C)nn(CCC(=O)O)c1C
InChIInChI=1S/C10H14N2O3/c1-6-10(8(3)13)7(2)12(11-6)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyXQLFKVOEQTWWDK-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.18
Rot. Bonds4

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

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid (PubChem CID 653648) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid
PubChem CID653648
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCC(=O)c1c(C)nn(CCC(=O)O)c1C
InChIInChI=1S/C10H14N2O3/c1-6-10(8(3)13)7(2)12(11-6)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyXQLFKVOEQTWWDK-UHFFFAOYSA-N
XLogP1.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid (CID 653648) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid is CC(=O)c1c(C)nn(CCC(=O)O)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
The InChIKey is XQLFKVOEQTWWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6-10(8(3)13)7(2)12(11-6)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.18, 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)propanoic acid is sourced from PubChem (CID 653648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).