ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate

C16H25N3O3 — CID 46982876

IUPACethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate
SMILESC=CCn1cc(CN2CCOCC2CC(=O)OCC)c(C)n1
InChIInChI=1S/C16H25N3O3/c1-4-6-19-11-14(13(3)17-19)10-18-7-8-21-12-15(18)9-16(20)22-5-2/h4,11,15H,1,5-10,12H2,2-3H3
InChIKeyWHTSYIRSPGJIQE-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.53
Rot. Bonds7

About ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate

ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate (PubChem CID 46982876) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate
PubChem CID46982876
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate
SMILESC=CCn1cc(CN2CCOCC2CC(=O)OCC)c(C)n1
InChIInChI=1S/C16H25N3O3/c1-4-6-19-11-14(13(3)17-19)10-18-7-8-21-12-15(18)9-16(20)22-5-2/h4,11,15H,1,5-10,12H2,2-3H3
InChIKeyWHTSYIRSPGJIQE-UHFFFAOYSA-N
XLogP1.53
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate (CID 46982876) is ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate is C=CCn1cc(CN2CCOCC2CC(=O)OCC)c(C)n1.
What is the InChIKey of ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate?
The InChIKey is WHTSYIRSPGJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-6-19-11-14(13(3)17-19)10-18-7-8-21-12-15(18)9-16(20)22-5-2/h4,11,15H,1,5-10,12H2,2-3H3.
What are the key properties of ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate?
ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate has a molecular weight of 307.39 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]morpholin-3-yl]acetate is sourced from PubChem (CID 46982876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).