1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole

C13H14BrN3O — CID 117230489

IUPAC1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole
SMILESBrc1ccc(-n2cc(OC3CCCN3)cn2)cc1
InChIInChI=1S/C13H14BrN3O/c14-10-3-5-11(6-4-10)17-9-12(8-16-17)18-13-2-1-7-15-13/h3-6,8-9,13,15H,1-2,7H2
InChIKeyQSRHGQBYRRQHFS-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.72
Rot. Bonds3

About 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole

1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole (PubChem CID 117230489) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole
PubChem CID117230489
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole
SMILESBrc1ccc(-n2cc(OC3CCCN3)cn2)cc1
InChIInChI=1S/C13H14BrN3O/c14-10-3-5-11(6-4-10)17-9-12(8-16-17)18-13-2-1-7-15-13/h3-6,8-9,13,15H,1-2,7H2
InChIKeyQSRHGQBYRRQHFS-UHFFFAOYSA-N
XLogP2.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole?
The IUPAC name of 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole (CID 117230489) is 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole?
The canonical SMILES for 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole is Brc1ccc(-n2cc(OC3CCCN3)cn2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole?
The InChIKey is QSRHGQBYRRQHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-10-3-5-11(6-4-10)17-9-12(8-16-17)18-13-2-1-7-15-13/h3-6,8-9,13,15H,1-2,7H2.
What are the key properties of 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole?
1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole has a molecular weight of 308.18 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-pyrrolidin-2-yloxypyrazole is sourced from PubChem (CID 117230489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).