1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole

C13H21BrN2O2 — CID 114273881

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole
SMILESCCCOc1cnn(CC2(CBr)CCOCC2)c1
InChIInChI=1S/C13H21BrN2O2/c1-2-5-18-12-8-15-16(9-12)11-13(10-14)3-6-17-7-4-13/h8-9H,2-7,10-11H2,1H3
InChIKeyAGDGXVMWHYOKJZ-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.86
Rot. Bonds6

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole

1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole (PubChem CID 114273881) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole
PubChem CID114273881
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole
SMILESCCCOc1cnn(CC2(CBr)CCOCC2)c1
InChIInChI=1S/C13H21BrN2O2/c1-2-5-18-12-8-15-16(9-12)11-13(10-14)3-6-17-7-4-13/h8-9H,2-7,10-11H2,1H3
InChIKeyAGDGXVMWHYOKJZ-UHFFFAOYSA-N
XLogP2.86
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole (CID 114273881) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole is CCCOc1cnn(CC2(CBr)CCOCC2)c1.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole?
The InChIKey is AGDGXVMWHYOKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-2-5-18-12-8-15-16(9-12)11-13(10-14)3-6-17-7-4-13/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole has a molecular weight of 317.23 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole is sourced from PubChem (CID 114273881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).