(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C13H19N3O3 — CID 102934172

IUPAC(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccnn2C)CC(CO)O1
InChIInChI=1S/C13H19N3O3/c1-10-7-16(8-12(9-17)19-10)13(18)4-3-11-5-6-14-15(11)2/h3-6,10,12,17H,7-9H2,1-2H3/b4-3+
InChIKeyRRYDLUJRKZTYEN-ONEGZZNKSA-N
MW265.31 g/mol
LogP0.04
Rot. Bonds3

About (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 102934172) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID102934172
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccnn2C)CC(CO)O1
InChIInChI=1S/C13H19N3O3/c1-10-7-16(8-12(9-17)19-10)13(18)4-3-11-5-6-14-15(11)2/h3-6,10,12,17H,7-9H2,1-2H3/b4-3+
InChIKeyRRYDLUJRKZTYEN-ONEGZZNKSA-N
XLogP0.04
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
CID 102934202
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102934428
1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76977640
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 102933129
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
CID 124625651
(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 102935373
2,2-difluoro-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 103514025
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-methylsulfanylethanone
CID 102934667
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76943941
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
CID 102934069

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 102934172) is (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccnn2C)CC(CO)O1.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is RRYDLUJRKZTYEN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-7-16(8-12(9-17)19-10)13(18)4-3-11-5-6-14-15(11)2/h3-6,10,12,17H,7-9H2,1-2H3/b4-3+.
What are the key properties of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 265.31 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 102934172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).