ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate

C14H15IN2O3 — CID 116629673

IUPACethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COc1ccc(I)cc1
InChIInChI=1S/C14H15IN2O3/c1-3-19-14(18)12-8-16-17(2)13(12)9-20-11-6-4-10(15)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyQUXZJEWXLWIRHU-UHFFFAOYSA-N
MW386.19 g/mol
LogP2.78
Rot. Bonds5

About ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116629673) has the molecular formula C14H15IN2O3 and a molecular weight of 386.19 g/mol. Its IUPAC name is ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116629673
Molecular FormulaC14H15IN2O3
Molecular Weight386.19 g/mol
Exact Mass386.01
IUPAC Nameethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COc1ccc(I)cc1
InChIInChI=1S/C14H15IN2O3/c1-3-19-14(18)12-8-16-17(2)13(12)9-20-11-6-4-10(15)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyQUXZJEWXLWIRHU-UHFFFAOYSA-N
XLogP2.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate (CID 116629673) is ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1COc1ccc(I)cc1.
What is the InChIKey of ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is QUXZJEWXLWIRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O3/c1-3-19-14(18)12-8-16-17(2)13(12)9-20-11-6-4-10(15)5-7-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 386.19 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116629673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).