1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine

C13H23BrN4O — CID 115315705

IUPAC1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine
SMILESCCn1nc(C)c(Br)c1CN1CCOC(C(C)N)C1
InChIInChI=1S/C13H23BrN4O/c1-4-18-11(13(14)10(3)16-18)7-17-5-6-19-12(8-17)9(2)15/h9,12H,4-8,15H2,1-3H3
InChIKeyBTKFHDMDWGXYGE-UHFFFAOYSA-N
MW331.26 g/mol
LogP1.52
Rot. Bonds4

About 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine

1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine (PubChem CID 115315705) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine
PubChem CID115315705
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine
SMILESCCn1nc(C)c(Br)c1CN1CCOC(C(C)N)C1
InChIInChI=1S/C13H23BrN4O/c1-4-18-11(13(14)10(3)16-18)7-17-5-6-19-12(8-17)9(2)15/h9,12H,4-8,15H2,1-3H3
InChIKeyBTKFHDMDWGXYGE-UHFFFAOYSA-N
XLogP1.52
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine?
The IUPAC name of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine (CID 115315705) is 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine.
What is the SMILES notation for 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine?
The canonical SMILES for 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine is CCn1nc(C)c(Br)c1CN1CCOC(C(C)N)C1.
What is the InChIKey of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine?
The InChIKey is BTKFHDMDWGXYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-18-11(13(14)10(3)16-18)7-17-5-6-19-12(8-17)9(2)15/h9,12H,4-8,15H2,1-3H3.
What are the key properties of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine?
1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine has a molecular weight of 331.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine is sourced from PubChem (CID 115315705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).