1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone

C18H23N3O5 — CID 134711992

IUPAC1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cn2cccn2)cc1OC
InChIInChI=1S/C18H23N3O5/c1-24-14-5-4-13(10-15(14)25-2)18-16(12-22)26-9-8-21(18)17(23)11-20-7-3-6-19-20/h3-7,10,16,18,22H,8-9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyALQCDQYDUIPSER-SJLPKXTDSA-N
MW361.40 g/mol
LogP0.86
Rot. Bonds6

About 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 134711992) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
PubChem CID134711992
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cn2cccn2)cc1OC
InChIInChI=1S/C18H23N3O5/c1-24-14-5-4-13(10-15(14)25-2)18-16(12-22)26-9-8-21(18)17(23)11-20-7-3-6-19-20/h3-7,10,16,18,22H,8-9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyALQCDQYDUIPSER-SJLPKXTDSA-N
XLogP0.86
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 155915858
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
CID 134699130
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
1-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 155493256
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 134701989
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 134708050
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925
5-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157020442

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone (CID 134711992) is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cn2cccn2)cc1OC.
What is the InChIKey of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone?
The InChIKey is ALQCDQYDUIPSER-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-24-14-5-4-13(10-15(14)25-2)18-16(12-22)26-9-8-21(18)17(23)11-20-7-3-6-19-20/h3-7,10,16,18,22H,8-9,11-12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone?
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 361.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 134711992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).