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

C13H21Br2N3O — CID 114780668

IUPAC4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCc1nn(C)c(CN2CC(CBr)OC(C)(C)C2)c1Br
InChIInChI=1S/C13H21Br2N3O/c1-9-12(15)11(17(4)16-9)7-18-6-10(5-14)19-13(2,3)8-18/h10H,5-8H2,1-4H3
InChIKeyRTMIBZCITQCMOL-UHFFFAOYSA-N
MW395.14 g/mol
LogP2.87
Rot. Bonds3

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

4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine (PubChem CID 114780668) has the molecular formula C13H21Br2N3O and a molecular weight of 395.14 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
PubChem CID114780668
Molecular FormulaC13H21Br2N3O
Molecular Weight395.14 g/mol
Exact Mass393.01
IUPAC Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCc1nn(C)c(CN2CC(CBr)OC(C)(C)C2)c1Br
InChIInChI=1S/C13H21Br2N3O/c1-9-12(15)11(17(4)16-9)7-18-6-10(5-14)19-13(2,3)8-18/h10H,5-8H2,1-4H3
InChIKeyRTMIBZCITQCMOL-UHFFFAOYSA-N
XLogP2.87
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779943
4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 79183615
(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 104960036
(6R)-4-benzyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 154725513
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpiperidin-4-amine
CID 120839768
4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114780762
6-(bromomethyl)-2,2-dimethyl-4-pentylmorpholine
CID 114780737
6-(bromomethyl)-2,2-dimethyl-4-[2-(2-methylimidazol-1-yl)ethyl]morpholine
CID 114780779
6-(bromomethyl)-4-[(2,3-difluorophenyl)methyl]-2,2-dimethylmorpholine
CID 114780679
6-(bromomethyl)-2,2-dimethyl-4-(2-methylpropyl)morpholine
CID 114780738
6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine
CID 114780699
3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine
CID 102960670

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine (CID 114780668) is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The canonical SMILES for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine is Cc1nn(C)c(CN2CC(CBr)OC(C)(C)C2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The InChIKey is RTMIBZCITQCMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3O/c1-9-12(15)11(17(4)16-9)7-18-6-10(5-14)19-13(2,3)8-18/h10H,5-8H2,1-4H3.
What are the key properties of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine has a molecular weight of 395.14 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine is sourced from PubChem (CID 114780668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).