4-iodo-1-propylpyrazole-3-carboxylic acid

C7H9IN2O2 — CID 122170832

IUPAC4-iodo-1-propylpyrazole-3-carboxylic acid
SMILESCCCn1cc(I)c(C(=O)O)n1
InChIInChI=1S/C7H9IN2O2/c1-2-3-10-4-5(8)6(9-10)7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyLIWSWPOJJNKKPL-UHFFFAOYSA-N
MW280.07 g/mol
LogP1.60
Rot. Bonds3

About 4-iodo-1-propylpyrazole-3-carboxylic acid

4-iodo-1-propylpyrazole-3-carboxylic acid (PubChem CID 122170832) has the molecular formula C7H9IN2O2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 4-iodo-1-propylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-propylpyrazole-3-carboxylic acid
PubChem CID122170832
Molecular FormulaC7H9IN2O2
Molecular Weight280.07 g/mol
Exact Mass279.97
IUPAC Name4-iodo-1-propylpyrazole-3-carboxylic acid
SMILESCCCn1cc(I)c(C(=O)O)n1
InChIInChI=1S/C7H9IN2O2/c1-2-3-10-4-5(8)6(9-10)7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyLIWSWPOJJNKKPL-UHFFFAOYSA-N
XLogP1.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-propylpyrazole-3-carboxylic acid?
The IUPAC name of 4-iodo-1-propylpyrazole-3-carboxylic acid (CID 122170832) is 4-iodo-1-propylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-iodo-1-propylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-iodo-1-propylpyrazole-3-carboxylic acid is CCCn1cc(I)c(C(=O)O)n1.
What is the InChIKey of 4-iodo-1-propylpyrazole-3-carboxylic acid?
The InChIKey is LIWSWPOJJNKKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-2-3-10-4-5(8)6(9-10)7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-iodo-1-propylpyrazole-3-carboxylic acid?
4-iodo-1-propylpyrazole-3-carboxylic acid has a molecular weight of 280.07 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-propylpyrazole-3-carboxylic acid is sourced from PubChem (CID 122170832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).