5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid

C8H9IN2O3 — CID 130570199

IUPAC5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCOC2)c1I
InChIInChI=1S/C8H9IN2O3/c9-7-6(8(12)13)3-10-11(7)5-1-2-14-4-5/h3,5H,1-2,4H2,(H,12,13)
InChIKeyNLNKVRSGDJXNEW-UHFFFAOYSA-N
MW308.08 g/mol
LogP1.15
Rot. Bonds2

About 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid

5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 130570199) has the molecular formula C8H9IN2O3 and a molecular weight of 308.08 g/mol. Its IUPAC name is 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID130570199
Molecular FormulaC8H9IN2O3
Molecular Weight308.08 g/mol
Exact Mass307.97
IUPAC Name5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCOC2)c1I
InChIInChI=1S/C8H9IN2O3/c9-7-6(8(12)13)3-10-11(7)5-1-2-14-4-5/h3,5H,1-2,4H2,(H,12,13)
InChIKeyNLNKVRSGDJXNEW-UHFFFAOYSA-N
XLogP1.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-1-(oxolan-3-yl)pyrazole-4-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-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid (CID 130570199) is 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCOC2)c1I.
What is the InChIKey of 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is NLNKVRSGDJXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c9-7-6(8(12)13)3-10-11(7)5-1-2-14-4-5/h3,5H,1-2,4H2,(H,12,13).
What are the key properties of 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid?
5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 308.08 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(oxolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130570199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).