3-(3-iodopyrazol-1-yl)propanoic acid

C6H7IN2O2 — CID 79787206

IUPAC3-(3-iodopyrazol-1-yl)propanoic acid
SMILESO=C(O)CCn1ccc(I)n1
InChIInChI=1S/C6H7IN2O2/c7-5-1-3-9(8-5)4-2-6(10)11/h1,3H,2,4H2,(H,10,11)
InChIKeyRMHCSITVWLPHDC-UHFFFAOYSA-N
MW266.04 g/mol
LogP0.96
Rot. Bonds3

About 3-(3-iodopyrazol-1-yl)propanoic acid

3-(3-iodopyrazol-1-yl)propanoic acid (PubChem CID 79787206) has the molecular formula C6H7IN2O2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 3-(3-iodopyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-iodopyrazol-1-yl)propanoic acid
PubChem CID79787206
Molecular FormulaC6H7IN2O2
Molecular Weight266.04 g/mol
Exact Mass265.96
IUPAC Name3-(3-iodopyrazol-1-yl)propanoic acid
SMILESO=C(O)CCn1ccc(I)n1
InChIInChI=1S/C6H7IN2O2/c7-5-1-3-9(8-5)4-2-6(10)11/h1,3H,2,4H2,(H,10,11)
InChIKeyRMHCSITVWLPHDC-UHFFFAOYSA-N
XLogP0.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 50.96
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-(3-iodopyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-iodopyrazol-1-yl)propanoic acid (CID 79787206) is 3-(3-iodopyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-iodopyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-iodopyrazol-1-yl)propanoic acid is O=C(O)CCn1ccc(I)n1.
What is the InChIKey of 3-(3-iodopyrazol-1-yl)propanoic acid?
The InChIKey is RMHCSITVWLPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2/c7-5-1-3-9(8-5)4-2-6(10)11/h1,3H,2,4H2,(H,10,11).
What are the key properties of 3-(3-iodopyrazol-1-yl)propanoic acid?
3-(3-iodopyrazol-1-yl)propanoic acid has a molecular weight of 266.04 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodopyrazol-1-yl)propanoic acid is sourced from PubChem (CID 79787206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).