(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine

C12H20BrN3O — CID 104960036

IUPAC(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
SMILESCc1nn(C)c(CN2C[C@@H](C)O[C@@H](C)C2)c1Br
InChIInChI=1S/C12H20BrN3O/c1-8-5-16(6-9(2)17-8)7-11-12(13)10(3)14-15(11)4/h8-9H,5-7H2,1-4H3/t8-,9+
InChIKeyHOWROQHLHYKSKF-DTORHVGOSA-N
MW302.22 g/mol
LogP2.10
Rot. Bonds2

About (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine

(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine (PubChem CID 104960036) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
PubChem CID104960036
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
SMILESCc1nn(C)c(CN2C[C@@H](C)O[C@@H](C)C2)c1Br
InChIInChI=1S/C12H20BrN3O/c1-8-5-16(6-9(2)17-8)7-11-12(13)10(3)14-15(11)4/h8-9H,5-7H2,1-4H3/t8-,9+
InChIKeyHOWROQHLHYKSKF-DTORHVGOSA-N
XLogP2.10
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine (CID 104960036) is (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine is Cc1nn(C)c(CN2C[C@@H](C)O[C@@H](C)C2)c1Br.
What is the InChIKey of (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine?
The InChIKey is HOWROQHLHYKSKF-DTORHVGOSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-8-5-16(6-9(2)17-8)7-11-12(13)10(3)14-15(11)4/h8-9H,5-7H2,1-4H3/t8-,9+.
What are the key properties of (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine has a molecular weight of 302.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 104960036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).