2-(4-iodo-5-methylpyrazol-1-yl)acetic acid

C6H7IN2O2 — CID 66509225

IUPAC2-(4-iodo-5-methylpyrazol-1-yl)acetic acid
SMILESCc1c(I)cnn1CC(=O)O
InChIInChI=1S/C6H7IN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyBOWHEDPTKNLGGJ-UHFFFAOYSA-N
MW266.04 g/mol
LogP0.88
Rot. Bonds2

About 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid

2-(4-iodo-5-methylpyrazol-1-yl)acetic acid (PubChem CID 66509225) has the molecular formula C6H7IN2O2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-iodo-5-methylpyrazol-1-yl)acetic acid
PubChem CID66509225
Molecular FormulaC6H7IN2O2
Molecular Weight266.04 g/mol
Exact Mass265.96
IUPAC Name2-(4-iodo-5-methylpyrazol-1-yl)acetic acid
SMILESCc1c(I)cnn1CC(=O)O
InChIInChI=1S/C6H7IN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyBOWHEDPTKNLGGJ-UHFFFAOYSA-N
XLogP0.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 50.88
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 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid (CID 66509225) is 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid is Cc1c(I)cnn1CC(=O)O.
What is the InChIKey of 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid?
The InChIKey is BOWHEDPTKNLGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid?
2-(4-iodo-5-methylpyrazol-1-yl)acetic acid has a molecular weight of 266.04 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-5-methylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 66509225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).