4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole

C9H13BrN2O2 — CID 102607214

IUPAC4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole
SMILESCc1nn(C)c(COC2COC2)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-6-9(10)8(12(2)11-6)5-14-7-3-13-4-7/h7H,3-5H2,1-2H3
InChIKeyNJYVNRRMJQOGSU-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.41
Rot. Bonds3

About 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole

4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole (PubChem CID 102607214) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole
PubChem CID102607214
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole
SMILESCc1nn(C)c(COC2COC2)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-6-9(10)8(12(2)11-6)5-14-7-3-13-4-7/h7H,3-5H2,1-2H3
InChIKeyNJYVNRRMJQOGSU-UHFFFAOYSA-N
XLogP1.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole (CID 102607214) is 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole is Cc1nn(C)c(COC2COC2)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole?
The InChIKey is NJYVNRRMJQOGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-6-9(10)8(12(2)11-6)5-14-7-3-13-4-7/h7H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole?
4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole has a molecular weight of 261.12 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-5-(oxetan-3-yloxymethyl)pyrazole is sourced from PubChem (CID 102607214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).