4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole

C9H11BrN2O — CID 155381295

IUPAC4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole
SMILESCOC12CC(n3cc(Br)cn3)(C1)C2
InChIInChI=1S/C9H11BrN2O/c1-13-9-4-8(5-9,6-9)12-3-7(10)2-11-12/h2-3H,4-6H2,1H3
InChIKeyRULFROKELHQEHD-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.92
Rot. Bonds2

About 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole

4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole (PubChem CID 155381295) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole
PubChem CID155381295
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole
SMILESCOC12CC(n3cc(Br)cn3)(C1)C2
InChIInChI=1S/C9H11BrN2O/c1-13-9-4-8(5-9,6-9)12-3-7(10)2-11-12/h2-3H,4-6H2,1H3
InChIKeyRULFROKELHQEHD-UHFFFAOYSA-N
XLogP1.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.92
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-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole?
The IUPAC name of 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole (CID 155381295) is 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole is COC12CC(n3cc(Br)cn3)(C1)C2.
What is the InChIKey of 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole?
The InChIKey is RULFROKELHQEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-13-9-4-8(5-9,6-9)12-3-7(10)2-11-12/h2-3H,4-6H2,1H3.
What are the key properties of 4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole?
4-bromo-1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole has a molecular weight of 243.10 g/mol, XLogP of 1.92, 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-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazole is sourced from PubChem (CID 155381295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).