5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid

C7H9IN2O2 — CID 62268895

IUPAC5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid
SMILESCCc1c(I)c(C(=O)O)nn1C
InChIInChI=1S/C7H9IN2O2/c1-3-4-5(8)6(7(11)12)9-10(4)2/h3H2,1-2H3,(H,11,12)
InChIKeyVFFVYJJPSAKJMZ-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.29
Rot. Bonds2

About 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid

5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid (PubChem CID 62268895) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid
PubChem CID62268895
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid
SMILESCCc1c(I)c(C(=O)O)nn1C
InChIInChI=1S/C7H9IN2O2/c1-3-4-5(8)6(7(11)12)9-10(4)2/h3H2,1-2H3,(H,11,12)
InChIKeyVFFVYJJPSAKJMZ-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid (CID 62268895) is 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid is CCc1c(I)c(C(=O)O)nn1C.
What is the InChIKey of 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VFFVYJJPSAKJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-3-4-5(8)6(7(11)12)9-10(4)2/h3H2,1-2H3,(H,11,12).
What are the key properties of 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid?
5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid has a molecular weight of 280.06 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-iodo-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 62268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).