4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole

C11H17BrN2O — CID 55211581

IUPAC4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole
SMILESCc1nn(CC2CCCCO2)c(C)c1Br
InChIInChI=1S/C11H17BrN2O/c1-8-11(12)9(2)14(13-8)7-10-5-3-4-6-15-10/h10H,3-7H2,1-2H3
InChIKeyVMKGNTNYRNHSLQ-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.83
Rot. Bonds2

About 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole

4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole (PubChem CID 55211581) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole
PubChem CID55211581
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole
SMILESCc1nn(CC2CCCCO2)c(C)c1Br
InChIInChI=1S/C11H17BrN2O/c1-8-11(12)9(2)14(13-8)7-10-5-3-4-6-15-10/h10H,3-7H2,1-2H3
InChIKeyVMKGNTNYRNHSLQ-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole (CID 55211581) is 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole is Cc1nn(CC2CCCCO2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole?
The InChIKey is VMKGNTNYRNHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-8-11(12)9(2)14(13-8)7-10-5-3-4-6-15-10/h10H,3-7H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole?
4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole has a molecular weight of 273.17 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazole is sourced from PubChem (CID 55211581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).