ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate

C7H9IN2O2 — CID 90029656

IUPACethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(I)c1C
InChIInChI=1S/C7H9IN2O2/c1-3-12-7(11)5-4(2)6(8)10-9-5/h3H2,1-2H3,(H,9,10)
InChIKeyWKTRWGOQCIUKNI-UHFFFAOYSA-N
MW280.07 g/mol
LogP1.50
Rot. Bonds2

About ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate

ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate (PubChem CID 90029656) has the molecular formula C7H9IN2O2 and a molecular weight of 280.07 g/mol. Its IUPAC name is ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate
PubChem CID90029656
Molecular FormulaC7H9IN2O2
Molecular Weight280.07 g/mol
Exact Mass279.97
IUPAC Nameethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(I)c1C
InChIInChI=1S/C7H9IN2O2/c1-3-12-7(11)5-4(2)6(8)10-9-5/h3H2,1-2H3,(H,9,10)
InChIKeyWKTRWGOQCIUKNI-UHFFFAOYSA-N
XLogP1.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 51.50
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 ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate (CID 90029656) is ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(I)c1C.
What is the InChIKey of ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is WKTRWGOQCIUKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-3-12-7(11)5-4(2)6(8)10-9-5/h3H2,1-2H3,(H,9,10).
What are the key properties of ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate?
ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 280.07 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-4-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 90029656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).