4-bromo-5-(oxan-4-yl)-1H-pyrazole

C8H11BrN2O — CID 83711956

IUPAC4-bromo-5-(oxan-4-yl)-1H-pyrazole
SMILESBrc1cn[nH]c1C1CCOCC1
InChIInChI=1S/C8H11BrN2O/c9-7-5-10-11-8(7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,10,11)
InChIKeyYJNDABSNCBHGSG-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.07
Rot. Bonds1

About 4-bromo-5-(oxan-4-yl)-1H-pyrazole

4-bromo-5-(oxan-4-yl)-1H-pyrazole (PubChem CID 83711956) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromo-5-(oxan-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(oxan-4-yl)-1H-pyrazole
PubChem CID83711956
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name4-bromo-5-(oxan-4-yl)-1H-pyrazole
SMILESBrc1cn[nH]c1C1CCOCC1
InChIInChI=1S/C8H11BrN2O/c9-7-5-10-11-8(7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,10,11)
InChIKeyYJNDABSNCBHGSG-UHFFFAOYSA-N
XLogP2.07
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(oxan-4-yl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-(oxan-4-yl)-1H-pyrazole (CID 83711956) is 4-bromo-5-(oxan-4-yl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(oxan-4-yl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(oxan-4-yl)-1H-pyrazole is Brc1cn[nH]c1C1CCOCC1.
What is the InChIKey of 4-bromo-5-(oxan-4-yl)-1H-pyrazole?
The InChIKey is YJNDABSNCBHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-7-5-10-11-8(7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,10,11).
What are the key properties of 4-bromo-5-(oxan-4-yl)-1H-pyrazole?
4-bromo-5-(oxan-4-yl)-1H-pyrazole has a molecular weight of 231.09 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(oxan-4-yl)-1H-pyrazole is sourced from PubChem (CID 83711956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).