4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole

C12H17BrN2O — CID 157045012

IUPAC4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole
SMILESC[C@@H]1C[C@H](Br)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C12H17BrN2O/c1-8-4-10(13)5-12(16-8)9-6-14-15(7-9)11-2-3-11/h6-8,10-12H,2-5H2,1H3/t8-,10+,12-/m1/s1
InChIKeyKACPTJYHUDFYNI-UBHAPETDSA-N
MW285.19 g/mol
LogP3.22
Rot. Bonds2

About 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole

4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole (PubChem CID 157045012) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole.

Molecular Properties

Compound Name4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole
PubChem CID157045012
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole
SMILESC[C@@H]1C[C@H](Br)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C12H17BrN2O/c1-8-4-10(13)5-12(16-8)9-6-14-15(7-9)11-2-3-11/h6-8,10-12H,2-5H2,1H3/t8-,10+,12-/m1/s1
InChIKeyKACPTJYHUDFYNI-UBHAPETDSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole?
The IUPAC name of 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole (CID 157045012) is 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole.
What is the SMILES notation for 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole?
The canonical SMILES for 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole is C[C@@H]1C[C@H](Br)C[C@H](c2cnn(C3CC3)c2)O1.
What is the InChIKey of 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole?
The InChIKey is KACPTJYHUDFYNI-UBHAPETDSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8-4-10(13)5-12(16-8)9-6-14-15(7-9)11-2-3-11/h6-8,10-12H,2-5H2,1H3/t8-,10+,12-/m1/s1.
What are the key properties of 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole?
4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole has a molecular weight of 285.19 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S,6R)-4-bromo-6-methyloxan-2-yl]-1-cyclopropylpyrazole is sourced from PubChem (CID 157045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).