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

C9H12N2O3 — CID 30491485

IUPAC3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1C=O
InChIInChI=1S/C9H12N2O3/c1-6-8(5-12)7(2)11(10-6)4-3-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyFKJNKKNNONMCEN-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.79
Rot. Bonds4

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

3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid (PubChem CID 30491485) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid
PubChem CID30491485
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1C=O
InChIInChI=1S/C9H12N2O3/c1-6-8(5-12)7(2)11(10-6)4-3-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyFKJNKKNNONMCEN-UHFFFAOYSA-N
XLogP0.79
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid (CID 30491485) is 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid is Cc1nn(CCC(=O)O)c(C)c1C=O.
What is the InChIKey of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
The InChIKey is FKJNKKNNONMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-8(5-12)7(2)11(10-6)4-3-9(13)14/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid?
3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 30491485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).