(2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate

C8H9IN2O4 — CID 4767375

IUPAC(2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)COC(=O)c1c(I)cnn1C
InChIInChI=1S/C8H9IN2O4/c1-11-7(5(9)3-10-11)8(13)15-4-6(12)14-2/h3H,4H2,1-2H3
InChIKeyIHIXKDCPGYZWOL-UHFFFAOYSA-N
MW324.07 g/mol
LogP0.35
Rot. Bonds3

About (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate

(2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate (PubChem CID 4767375) has the molecular formula C8H9IN2O4 and a molecular weight of 324.07 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate
PubChem CID4767375
Molecular FormulaC8H9IN2O4
Molecular Weight324.07 g/mol
Exact Mass323.96
IUPAC Name(2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)COC(=O)c1c(I)cnn1C
InChIInChI=1S/C8H9IN2O4/c1-11-7(5(9)3-10-11)8(13)15-4-6(12)14-2/h3H,4H2,1-2H3
InChIKeyIHIXKDCPGYZWOL-UHFFFAOYSA-N
XLogP0.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate (CID 4767375) is (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate is COC(=O)COC(=O)c1c(I)cnn1C.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate?
The InChIKey is IHIXKDCPGYZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O4/c1-11-7(5(9)3-10-11)8(13)15-4-6(12)14-2/h3H,4H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate?
(2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate has a molecular weight of 324.07 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-iodo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 4767375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).