4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole

C11H15BrN2O — CID 125427160

IUPAC4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ncc(Br)c1[C@@]12CCC[C@H]1O2
InChIInChI=1S/C11H15BrN2O/c1-7(2)14-10(8(12)6-13-14)11-5-3-4-9(11)15-11/h6-7,9H,3-5H2,1-2H3/t9-,11-/m1/s1
InChIKeySQDKSJXQPKKXFB-MWLCHTKSSA-N
MW271.16 g/mol
LogP3.00
Rot. Bonds2

About 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole

4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole (PubChem CID 125427160) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
PubChem CID125427160
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ncc(Br)c1[C@@]12CCC[C@H]1O2
InChIInChI=1S/C11H15BrN2O/c1-7(2)14-10(8(12)6-13-14)11-5-3-4-9(11)15-11/h6-7,9H,3-5H2,1-2H3/t9-,11-/m1/s1
InChIKeySQDKSJXQPKKXFB-MWLCHTKSSA-N
XLogP3.00
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125425806
4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125426443
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-ethylcycloheptan-1-ol
CID 114636272
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-ethylcyclohexan-1-ol
CID 114635903
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,5-dimethylcyclohexan-1-ol
CID 114636081
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 114637837
4-(4-bromo-1-propan-2-ylpyrazol-5-yl)morpholine
CID 175845603
4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125426870
4-bromo-5-[(1R,6R)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]-1-ethylpyrazole
CID 125427060
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
CID 131123184
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 114633160
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,5-trimethylcyclohexan-1-ol
CID 114633147

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole?
The IUPAC name of 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole (CID 125427160) is 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole is CC(C)n1ncc(Br)c1[C@@]12CCC[C@H]1O2.
What is the InChIKey of 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole?
The InChIKey is SQDKSJXQPKKXFB-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-7(2)14-10(8(12)6-13-14)11-5-3-4-9(11)15-11/h6-7,9H,3-5H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole?
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole has a molecular weight of 271.16 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 125427160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).