4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole

C11H15BrN2O — CID 125426870

IUPAC4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
SMILESC[C@@H]1CC[C@@]2(c3c(Br)cnn3C)O[C@@H]2C1
InChIInChI=1S/C11H15BrN2O/c1-7-3-4-11(9(5-7)15-11)10-8(12)6-13-14(10)2/h6-7,9H,3-5H2,1-2H3/t7-,9-,11-/m1/s1
InChIKeyODVDREMNRJKVIZ-BCMRRPTOSA-N
MW271.16 g/mol
LogP2.60
Rot. Bonds1

About 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole

4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole (PubChem CID 125426870) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
PubChem CID125426870
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
SMILESC[C@@H]1CC[C@@]2(c3c(Br)cnn3C)O[C@@H]2C1
InChIInChI=1S/C11H15BrN2O/c1-7-3-4-11(9(5-7)15-11)10-8(12)6-13-14(10)2/h6-7,9H,3-5H2,1-2H3/t7-,9-,11-/m1/s1
InChIKeyODVDREMNRJKVIZ-BCMRRPTOSA-N
XLogP2.60
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.60
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
1-(4-bromo-1-methylpyrazol-5-yl)-2,4-dimethylcyclohexan-1-ol
CID 114636063
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125426443
3-amino-1-(4-bromo-1-methylpyrazol-5-yl)cyclopentan-1-ol
CID 114637212
4-(4-bromo-1-methylpyrazol-5-yl)-1,2-dimethylpiperidin-4-ol
CID 114637377
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,4-dimethylcyclohexan-1-ol
CID 114636069
3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
CID 130520171
4-(4-bromo-1-methylpyrazol-5-yl)-4-fluoropiperidine
CID 114667670
1-(4-bromo-1-methylpyrazol-5-yl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 114637955
4-bromo-5-[(1R,6R)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]-1-ethylpyrazole
CID 125427060

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole (CID 125426870) is 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole is C[C@@H]1CC[C@@]2(c3c(Br)cnn3C)O[C@@H]2C1.
What is the InChIKey of 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole?
The InChIKey is ODVDREMNRJKVIZ-BCMRRPTOSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-7-3-4-11(9(5-7)15-11)10-8(12)6-13-14(10)2/h6-7,9H,3-5H2,1-2H3/t7-,9-,11-/m1/s1.
What are the key properties of 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole?
4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole has a molecular weight of 271.16 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole is sourced from PubChem (CID 125426870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).