5-(butoxymethyl)-1-ethyl-4-iodopyrazole

C10H17IN2O — CID 122170999

IUPAC5-(butoxymethyl)-1-ethyl-4-iodopyrazole
SMILESCCCCOCc1c(I)cnn1CC
InChIInChI=1S/C10H17IN2O/c1-3-5-6-14-8-10-9(11)7-12-13(10)4-2/h7H,3-6,8H2,1-2H3
InChIKeyLNQJJMLHXSIBBG-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.82
Rot. Bonds6

About 5-(butoxymethyl)-1-ethyl-4-iodopyrazole

5-(butoxymethyl)-1-ethyl-4-iodopyrazole (PubChem CID 122170999) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-(butoxymethyl)-1-ethyl-4-iodopyrazole.

Molecular Properties

Compound Name5-(butoxymethyl)-1-ethyl-4-iodopyrazole
PubChem CID122170999
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name5-(butoxymethyl)-1-ethyl-4-iodopyrazole
SMILESCCCCOCc1c(I)cnn1CC
InChIInChI=1S/C10H17IN2O/c1-3-5-6-14-8-10-9(11)7-12-13(10)4-2/h7H,3-6,8H2,1-2H3
InChIKeyLNQJJMLHXSIBBG-UHFFFAOYSA-N
XLogP2.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(butoxymethyl)-1-ethyl-4-iodopyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-1-ethyl-4-iodopyrazole?
The IUPAC name of 5-(butoxymethyl)-1-ethyl-4-iodopyrazole (CID 122170999) is 5-(butoxymethyl)-1-ethyl-4-iodopyrazole.
What is the SMILES notation for 5-(butoxymethyl)-1-ethyl-4-iodopyrazole?
The canonical SMILES for 5-(butoxymethyl)-1-ethyl-4-iodopyrazole is CCCCOCc1c(I)cnn1CC.
What is the InChIKey of 5-(butoxymethyl)-1-ethyl-4-iodopyrazole?
The InChIKey is LNQJJMLHXSIBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-3-5-6-14-8-10-9(11)7-12-13(10)4-2/h7H,3-6,8H2,1-2H3.
What are the key properties of 5-(butoxymethyl)-1-ethyl-4-iodopyrazole?
5-(butoxymethyl)-1-ethyl-4-iodopyrazole has a molecular weight of 308.16 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1-ethyl-4-iodopyrazole is sourced from PubChem (CID 122170999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).