1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole

C13H23IN2O3 — CID 104568890

IUPAC1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole
SMILESCCCCOCCOCCOCCn1ccc(I)n1
InChIInChI=1S/C13H23IN2O3/c1-2-3-7-17-9-11-19-12-10-18-8-6-16-5-4-13(14)15-16/h4-5H,2-3,6-12H2,1H3
InChIKeyAMUOYDUPWQJSBC-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.34
Rot. Bonds12

About 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole

1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole (PubChem CID 104568890) has the molecular formula C13H23IN2O3 and a molecular weight of 382.24 g/mol. Its IUPAC name is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole.

Molecular Properties

Compound Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole
PubChem CID104568890
Molecular FormulaC13H23IN2O3
Molecular Weight382.24 g/mol
Exact Mass382.08
IUPAC Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole
SMILESCCCCOCCOCCOCCn1ccc(I)n1
InChIInChI=1S/C13H23IN2O3/c1-2-3-7-17-9-11-19-12-10-18-8-6-16-5-4-13(14)15-16/h4-5H,2-3,6-12H2,1H3
InChIKeyAMUOYDUPWQJSBC-UHFFFAOYSA-N
XLogP2.34
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole?
The IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole (CID 104568890) is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole.
What is the SMILES notation for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole?
The canonical SMILES for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole is CCCCOCCOCCOCCn1ccc(I)n1.
What is the InChIKey of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole?
The InChIKey is AMUOYDUPWQJSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IN2O3/c1-2-3-7-17-9-11-19-12-10-18-8-6-16-5-4-13(14)15-16/h4-5H,2-3,6-12H2,1H3.
What are the key properties of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole?
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole has a molecular weight of 382.24 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole is sourced from PubChem (CID 104568890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).