4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole

C8H11BrN2O — CID 66918891

IUPAC4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole
SMILESCC1(Cn2cc(Br)cn2)COC1
InChIInChI=1S/C8H11BrN2O/c1-8(5-12-6-8)4-11-3-7(9)2-10-11/h2-3H,4-6H2,1H3
InChIKeyVORVZBFZCQOHQZ-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.68
Rot. Bonds2

About 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole

4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole (PubChem CID 66918891) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole
PubChem CID66918891
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole
SMILESCC1(Cn2cc(Br)cn2)COC1
InChIInChI=1S/C8H11BrN2O/c1-8(5-12-6-8)4-11-3-7(9)2-10-11/h2-3H,4-6H2,1H3
InChIKeyVORVZBFZCQOHQZ-UHFFFAOYSA-N
XLogP1.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole (CID 66918891) is 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole is CC1(Cn2cc(Br)cn2)COC1.
What is the InChIKey of 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole?
The InChIKey is VORVZBFZCQOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-8(5-12-6-8)4-11-3-7(9)2-10-11/h2-3H,4-6H2,1H3.
What are the key properties of 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole?
4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole has a molecular weight of 231.09 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole is sourced from PubChem (CID 66918891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).