5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole

C11H19IN2O — CID 122171026

IUPAC5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole
SMILESCCC(C)OCc1c(I)cnn1C(C)C
InChIInChI=1S/C11H19IN2O/c1-5-9(4)15-7-11-10(12)6-13-14(11)8(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyNFPAQOYHUKOVAU-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.38
Rot. Bonds5

About 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole

5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole (PubChem CID 122171026) has the molecular formula C11H19IN2O and a molecular weight of 322.19 g/mol. Its IUPAC name is 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole
PubChem CID122171026
Molecular FormulaC11H19IN2O
Molecular Weight322.19 g/mol
Exact Mass322.05
IUPAC Name5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole
SMILESCCC(C)OCc1c(I)cnn1C(C)C
InChIInChI=1S/C11H19IN2O/c1-5-9(4)15-7-11-10(12)6-13-14(11)8(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyNFPAQOYHUKOVAU-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.38
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 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole (CID 122171026) is 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole is CCC(C)OCc1c(I)cnn1C(C)C.
What is the InChIKey of 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole?
The InChIKey is NFPAQOYHUKOVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN2O/c1-5-9(4)15-7-11-10(12)6-13-14(11)8(2)3/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole?
5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole has a molecular weight of 322.19 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 122171026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).