3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole

C10H17IN2O — CID 122170779

IUPAC3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole
SMILESCCC(C)OCc1nn(CC)cc1I
InChIInChI=1S/C10H17IN2O/c1-4-8(3)14-7-10-9(11)6-13(5-2)12-10/h6,8H,4-5,7H2,1-3H3
InChIKeyQFUTZWYKQSTDAX-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.82
Rot. Bonds5

About 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole

3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole (PubChem CID 122170779) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole.

Molecular Properties

Compound Name3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole
PubChem CID122170779
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole
SMILESCCC(C)OCc1nn(CC)cc1I
InChIInChI=1S/C10H17IN2O/c1-4-8(3)14-7-10-9(11)6-13(5-2)12-10/h6,8H,4-5,7H2,1-3H3
InChIKeyQFUTZWYKQSTDAX-UHFFFAOYSA-N
XLogP2.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole?
The IUPAC name of 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole (CID 122170779) is 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole.
What is the SMILES notation for 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole?
The canonical SMILES for 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole is CCC(C)OCc1nn(CC)cc1I.
What is the InChIKey of 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole?
The InChIKey is QFUTZWYKQSTDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-4-8(3)14-7-10-9(11)6-13(5-2)12-10/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole?
3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole has a molecular weight of 308.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole is sourced from PubChem (CID 122170779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).