2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine

C16H26BrN3O — CID 81212721

IUPAC2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine
SMILESCC1COC(CBr)CN1Cc1ccn(C2CCCCC2)n1
InChIInChI=1S/C16H26BrN3O/c1-13-12-21-16(9-17)11-19(13)10-14-7-8-20(18-14)15-5-3-2-4-6-15/h7-8,13,15-16H,2-6,9-12H2,1H3
InChIKeyHKHNGBSTAHRIBS-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.37
Rot. Bonds4

About 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine

2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine (PubChem CID 81212721) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine
PubChem CID81212721
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine
SMILESCC1COC(CBr)CN1Cc1ccn(C2CCCCC2)n1
InChIInChI=1S/C16H26BrN3O/c1-13-12-21-16(9-17)11-19(13)10-14-7-8-20(18-14)15-5-3-2-4-6-15/h7-8,13,15-16H,2-6,9-12H2,1H3
InChIKeyHKHNGBSTAHRIBS-UHFFFAOYSA-N
XLogP3.37
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.37
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-[(1-cyclopentylpyrazol-3-yl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81218906
[5-methyl-4-[(1-methylpyrazol-3-yl)methyl]morpholin-2-yl]methanol
CID 82877604
1-cyclohexyl-3-[(2,3,4-trimethylpyrrol-1-yl)methyl]pyrazole
CID 64776964
1-cyclohexyl-3-ethylpyrazole
CID 66014335
(3S,4R)-1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79410877
5-[(1-cyclohexylpyrazol-3-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209789
1-cyclopentyl-3-[(2,3,4-trimethylpyrrol-1-yl)methyl]pyrazole
CID 64776963
(3R)-1-[(1-cyclohexylpyrazol-3-yl)methyl]-3-methylpiperazine
CID 104975598
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 64870597
1-[(1-cyclohexylpyrazol-3-yl)methyl]-N,3-dimethylpiperidin-4-amine
CID 114499152
(3S,4R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79410698
3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole
CID 66050139

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine (CID 81212721) is 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine is CC1COC(CBr)CN1Cc1ccn(C2CCCCC2)n1.
What is the InChIKey of 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine?
The InChIKey is HKHNGBSTAHRIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-13-12-21-16(9-17)11-19(13)10-14-7-8-20(18-14)15-5-3-2-4-6-15/h7-8,13,15-16H,2-6,9-12H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine?
2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine has a molecular weight of 356.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(1-cyclohexylpyrazol-3-yl)methyl]-5-methylmorpholine is sourced from PubChem (CID 81212721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).