4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole

C11H17BrN2O — CID 155648450

IUPAC4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole
SMILESCCc1c(Br)c(C2CCOCC2)nn1C
InChIInChI=1S/C11H17BrN2O/c1-3-9-10(12)11(13-14(9)2)8-4-6-15-7-5-8/h8H,3-7H2,1-2H3
InChIKeyCTCDAKFWGUQWKD-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.64
Rot. Bonds2

About 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole

4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole (PubChem CID 155648450) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole
PubChem CID155648450
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole
SMILESCCc1c(Br)c(C2CCOCC2)nn1C
InChIInChI=1S/C11H17BrN2O/c1-3-9-10(12)11(13-14(9)2)8-4-6-15-7-5-8/h8H,3-7H2,1-2H3
InChIKeyCTCDAKFWGUQWKD-UHFFFAOYSA-N
XLogP2.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole?
The IUPAC name of 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole (CID 155648450) is 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole is CCc1c(Br)c(C2CCOCC2)nn1C.
What is the InChIKey of 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole?
The InChIKey is CTCDAKFWGUQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-3-9-10(12)11(13-14(9)2)8-4-6-15-7-5-8/h8H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole?
4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole has a molecular weight of 273.17 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-1-methyl-3-(oxan-4-yl)pyrazole is sourced from PubChem (CID 155648450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).