1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole

C10H17IN2O — CID 122170723

IUPAC1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole
SMILESCCOCc1nn(C(C)CC)cc1I
InChIInChI=1S/C10H17IN2O/c1-4-8(3)13-6-9(11)10(12-13)7-14-5-2/h6,8H,4-5,7H2,1-3H3
InChIKeyKUFYTTULMRHRRY-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.00
Rot. Bonds5

About 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole

1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole (PubChem CID 122170723) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole
PubChem CID122170723
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole
SMILESCCOCc1nn(C(C)CC)cc1I
InChIInChI=1S/C10H17IN2O/c1-4-8(3)13-6-9(11)10(12-13)7-14-5-2/h6,8H,4-5,7H2,1-3H3
InChIKeyKUFYTTULMRHRRY-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole?
The IUPAC name of 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole (CID 122170723) is 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole.
What is the SMILES notation for 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole?
The canonical SMILES for 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole is CCOCc1nn(C(C)CC)cc1I.
What is the InChIKey of 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole?
The InChIKey is KUFYTTULMRHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-4-8(3)13-6-9(11)10(12-13)7-14-5-2/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole?
1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole has a molecular weight of 308.16 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole is sourced from PubChem (CID 122170723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).