5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole

C13H13BrN2O2 — CID 117231769

IUPAC5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole
SMILESBrc1c(Oc2ccccc2)cnn1C1CCOC1
InChIInChI=1S/C13H13BrN2O2/c14-13-12(18-11-4-2-1-3-5-11)8-15-16(13)10-6-7-17-9-10/h1-5,8,10H,6-7,9H2
InChIKeyIRKSTHSTBJBPOL-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.40
Rot. Bonds3

About 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole

5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole (PubChem CID 117231769) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole.

Molecular Properties

Compound Name5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole
PubChem CID117231769
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole
SMILESBrc1c(Oc2ccccc2)cnn1C1CCOC1
InChIInChI=1S/C13H13BrN2O2/c14-13-12(18-11-4-2-1-3-5-11)8-15-16(13)10-6-7-17-9-10/h1-5,8,10H,6-7,9H2
InChIKeyIRKSTHSTBJBPOL-UHFFFAOYSA-N
XLogP3.40
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole?
The IUPAC name of 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole (CID 117231769) is 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole.
What is the SMILES notation for 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole?
The canonical SMILES for 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole is Brc1c(Oc2ccccc2)cnn1C1CCOC1.
What is the InChIKey of 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole?
The InChIKey is IRKSTHSTBJBPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-13-12(18-11-4-2-1-3-5-11)8-15-16(13)10-6-7-17-9-10/h1-5,8,10H,6-7,9H2.
What are the key properties of 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole?
5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole has a molecular weight of 309.16 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole is sourced from PubChem (CID 117231769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).