6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol

C13H24BrN3O — CID 64808973

IUPAC6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol
SMILESCNC(C)(CO)CCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H24BrN3O/c1-10-12(14)11(2)17(16-10)8-6-5-7-13(3,9-18)15-4/h15,18H,5-9H2,1-4H3
InChIKeyHOZIPYMJAZIKDO-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.40
Rot. Bonds7

About 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol

6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol (PubChem CID 64808973) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol.

Molecular Properties

Compound Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol
PubChem CID64808973
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol
SMILESCNC(C)(CO)CCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H24BrN3O/c1-10-12(14)11(2)17(16-10)8-6-5-7-13(3,9-18)15-4/h15,18H,5-9H2,1-4H3
InChIKeyHOZIPYMJAZIKDO-UHFFFAOYSA-N
XLogP2.40
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol?
The IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol (CID 64808973) is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol.
What is the SMILES notation for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol?
The canonical SMILES for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol is CNC(C)(CO)CCCCn1nc(C)c(Br)c1C.
What is the InChIKey of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol?
The InChIKey is HOZIPYMJAZIKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-10-12(14)11(2)17(16-10)8-6-5-7-13(3,9-18)15-4/h15,18H,5-9H2,1-4H3.
What are the key properties of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol?
6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol has a molecular weight of 318.26 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)hexan-1-ol is sourced from PubChem (CID 64808973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).