3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole

C9H15IN2O2 — CID 134840659

IUPAC3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole
SMILESCCOc1nn(C(C)OCC)cc1I
InChIInChI=1S/C9H15IN2O2/c1-4-13-7(3)12-6-8(10)9(11-12)14-5-2/h6-7H,4-5H2,1-3H3
InChIKeyFQJMLWUAPXNRHP-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.44
Rot. Bonds5

About 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole

3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole (PubChem CID 134840659) has the molecular formula C9H15IN2O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole.

Molecular Properties

Compound Name3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole
PubChem CID134840659
Molecular FormulaC9H15IN2O2
Molecular Weight310.14 g/mol
Exact Mass310.02
IUPAC Name3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole
SMILESCCOc1nn(C(C)OCC)cc1I
InChIInChI=1S/C9H15IN2O2/c1-4-13-7(3)12-6-8(10)9(11-12)14-5-2/h6-7H,4-5H2,1-3H3
InChIKeyFQJMLWUAPXNRHP-UHFFFAOYSA-N
XLogP2.44
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole?
The IUPAC name of 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole (CID 134840659) is 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole.
What is the SMILES notation for 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole?
The canonical SMILES for 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole is CCOc1nn(C(C)OCC)cc1I.
What is the InChIKey of 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole?
The InChIKey is FQJMLWUAPXNRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O2/c1-4-13-7(3)12-6-8(10)9(11-12)14-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole?
3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole has a molecular weight of 310.14 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(1-ethoxyethyl)-4-iodopyrazole is sourced from PubChem (CID 134840659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).