2-(3-formylpyrazol-1-yl)pentanoic acid

C9H12N2O3 — CID 165460231

IUPAC2-(3-formylpyrazol-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)n1ccc(C=O)n1
InChIInChI=1S/C9H12N2O3/c1-2-3-8(9(13)14)11-5-4-7(6-12)10-11/h4-6,8H,2-3H2,1H3,(H,13,14)
InChIKeyKIYBRGWYGNIBOW-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.12
Rot. Bonds5

About 2-(3-formylpyrazol-1-yl)pentanoic acid

2-(3-formylpyrazol-1-yl)pentanoic acid (PubChem CID 165460231) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(3-formylpyrazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-(3-formylpyrazol-1-yl)pentanoic acid
PubChem CID165460231
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(3-formylpyrazol-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)n1ccc(C=O)n1
InChIInChI=1S/C9H12N2O3/c1-2-3-8(9(13)14)11-5-4-7(6-12)10-11/h4-6,8H,2-3H2,1H3,(H,13,14)
InChIKeyKIYBRGWYGNIBOW-UHFFFAOYSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-formylpyrazol-1-yl)pentanoic 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 2-(3-formylpyrazol-1-yl)pentanoic acid?
The IUPAC name of 2-(3-formylpyrazol-1-yl)pentanoic acid (CID 165460231) is 2-(3-formylpyrazol-1-yl)pentanoic acid.
What is the SMILES notation for 2-(3-formylpyrazol-1-yl)pentanoic acid?
The canonical SMILES for 2-(3-formylpyrazol-1-yl)pentanoic acid is CCCC(C(=O)O)n1ccc(C=O)n1.
What is the InChIKey of 2-(3-formylpyrazol-1-yl)pentanoic acid?
The InChIKey is KIYBRGWYGNIBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-8(9(13)14)11-5-4-7(6-12)10-11/h4-6,8H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-(3-formylpyrazol-1-yl)pentanoic acid?
2-(3-formylpyrazol-1-yl)pentanoic acid has a molecular weight of 196.21 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylpyrazol-1-yl)pentanoic acid is sourced from PubChem (CID 165460231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).