3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole

C10H13BrN2O — CID 170966006

IUPAC3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole
SMILESBrc1ccn(C2C[C@H]3CC[C@@H](C2)O3)n1
InChIInChI=1S/C10H13BrN2O/c11-10-3-4-13(12-10)7-5-8-1-2-9(6-7)14-8/h3-4,7-9H,1-2,5-6H2/t7?,8-,9+
InChIKeyVXACXUWUEQAQRI-CBLAIPOGSA-N
MW257.13 g/mol
LogP2.53
Rot. Bonds1

About 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole

3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole (PubChem CID 170966006) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole
PubChem CID170966006
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole
SMILESBrc1ccn(C2C[C@H]3CC[C@@H](C2)O3)n1
InChIInChI=1S/C10H13BrN2O/c11-10-3-4-13(12-10)7-5-8-1-2-9(6-7)14-8/h3-4,7-9H,1-2,5-6H2/t7?,8-,9+
InChIKeyVXACXUWUEQAQRI-CBLAIPOGSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole?
The IUPAC name of 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole (CID 170966006) is 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole.
What is the SMILES notation for 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole?
The canonical SMILES for 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole is Brc1ccn(C2C[C@H]3CC[C@@H](C2)O3)n1.
What is the InChIKey of 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole?
The InChIKey is VXACXUWUEQAQRI-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-10-3-4-13(12-10)7-5-8-1-2-9(6-7)14-8/h3-4,7-9H,1-2,5-6H2/t7?,8-,9+.
What are the key properties of 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole?
3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole has a molecular weight of 257.13 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazole is sourced from PubChem (CID 170966006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).