5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid

C9H12N2O4 — CID 58810604

IUPAC5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)OCCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C9H12N2O4/c1-6(12)15-4-2-3-7-5-8(9(13)14)11-10-7/h5H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyYTRCRHBSFZEBQY-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.60
Rot. Bonds5

About 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid

5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 58810604) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid
PubChem CID58810604
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)OCCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C9H12N2O4/c1-6(12)15-4-2-3-7-5-8(9(13)14)11-10-7/h5H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyYTRCRHBSFZEBQY-UHFFFAOYSA-N
XLogP0.60
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid (CID 58810604) is 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid is CC(=O)OCCCc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is YTRCRHBSFZEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(12)15-4-2-3-7-5-8(9(13)14)11-10-7/h5H,2-4H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid?
5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 58810604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).