5-(butoxymethyl)-4-iodo-1-methylpyrazole

C9H15IN2O — CID 122170998

IUPAC5-(butoxymethyl)-4-iodo-1-methylpyrazole
SMILESCCCCOCc1c(I)cnn1C
InChIInChI=1S/C9H15IN2O/c1-3-4-5-13-7-9-8(10)6-11-12(9)2/h6H,3-5,7H2,1-2H3
InChIKeyQPIUBHSDNCJRLW-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.34
Rot. Bonds5

About 5-(butoxymethyl)-4-iodo-1-methylpyrazole

5-(butoxymethyl)-4-iodo-1-methylpyrazole (PubChem CID 122170998) has the molecular formula C9H15IN2O and a molecular weight of 294.14 g/mol. Its IUPAC name is 5-(butoxymethyl)-4-iodo-1-methylpyrazole.

Molecular Properties

Compound Name5-(butoxymethyl)-4-iodo-1-methylpyrazole
PubChem CID122170998
Molecular FormulaC9H15IN2O
Molecular Weight294.14 g/mol
Exact Mass294.02
IUPAC Name5-(butoxymethyl)-4-iodo-1-methylpyrazole
SMILESCCCCOCc1c(I)cnn1C
InChIInChI=1S/C9H15IN2O/c1-3-4-5-13-7-9-8(10)6-11-12(9)2/h6H,3-5,7H2,1-2H3
InChIKeyQPIUBHSDNCJRLW-UHFFFAOYSA-N
XLogP2.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-4-iodo-1-methylpyrazole?
The IUPAC name of 5-(butoxymethyl)-4-iodo-1-methylpyrazole (CID 122170998) is 5-(butoxymethyl)-4-iodo-1-methylpyrazole.
What is the SMILES notation for 5-(butoxymethyl)-4-iodo-1-methylpyrazole?
The canonical SMILES for 5-(butoxymethyl)-4-iodo-1-methylpyrazole is CCCCOCc1c(I)cnn1C.
What is the InChIKey of 5-(butoxymethyl)-4-iodo-1-methylpyrazole?
The InChIKey is QPIUBHSDNCJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O/c1-3-4-5-13-7-9-8(10)6-11-12(9)2/h6H,3-5,7H2,1-2H3.
What are the key properties of 5-(butoxymethyl)-4-iodo-1-methylpyrazole?
5-(butoxymethyl)-4-iodo-1-methylpyrazole has a molecular weight of 294.14 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-4-iodo-1-methylpyrazole is sourced from PubChem (CID 122170998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).