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

C8H11IN2O2 — CID 25247186

IUPAC3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1I
InChIInChI=1S/C8H11IN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyCKKYOUULJSNVAQ-UHFFFAOYSA-N
MW294.09 g/mol
LogP1.58
Rot. Bonds3

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

3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid (PubChem CID 25247186) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid
PubChem CID25247186
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1I
InChIInChI=1S/C8H11IN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyCKKYOUULJSNVAQ-UHFFFAOYSA-N
XLogP1.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.58
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 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid (CID 25247186) is 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid is Cc1nn(CCC(=O)O)c(C)c1I.
What is the InChIKey of 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The InChIKey is CKKYOUULJSNVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid?
3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid has a molecular weight of 294.09 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 25247186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).