2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid

C7H9IN2O2 — CID 70967659

IUPAC2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
SMILESCc1c(I)nn(CC(=O)O)c1C
InChIInChI=1S/C7H9IN2O2/c1-4-5(2)10(3-6(11)12)9-7(4)8/h3H2,1-2H3,(H,11,12)
InChIKeyHYCAIUFSEHRWGG-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.19
Rot. Bonds2

About 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid

2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid (PubChem CID 70967659) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
PubChem CID70967659
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
SMILESCc1c(I)nn(CC(=O)O)c1C
InChIInChI=1S/C7H9IN2O2/c1-4-5(2)10(3-6(11)12)9-7(4)8/h3H2,1-2H3,(H,11,12)
InChIKeyHYCAIUFSEHRWGG-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.19
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-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid (CID 70967659) is 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid is Cc1c(I)nn(CC(=O)O)c1C.
What is the InChIKey of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
The InChIKey is HYCAIUFSEHRWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-4-5(2)10(3-6(11)12)9-7(4)8/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid has a molecular weight of 280.06 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 70967659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).