1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone

C16H18ClN3O3 — CID 155919651

IUPAC1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3/c17-13-4-2-1-3-12(13)16-14(10-21)23-8-7-20(16)15(22)9-11-5-6-18-19-11/h1-6,14,16,21H,7-10H2,(H,18,19)/t14-,16-/m0/s1
InChIKeyJDGMRFSJCFBLGO-HOCLYGCPSA-N
MW335.79 g/mol
LogP1.57
Rot. Bonds4

About 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 155919651) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID155919651
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3/c17-13-4-2-1-3-12(13)16-14(10-21)23-8-7-20(16)15(22)9-11-5-6-18-19-11/h1-6,14,16,21H,7-10H2,(H,18,19)/t14-,16-/m0/s1
InChIKeyJDGMRFSJCFBLGO-HOCLYGCPSA-N
XLogP1.57
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 155496867
1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1,3-dimethylpyrazol-4-yl)ethanone
CID 157015040
[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1H-indazol-3-yl)methanone
CID 155498562
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120738581
[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,2-dimethylpyrrol-3-yl)methanone
CID 155915720
[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 155911109
[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2,3-dimethylimidazo[4,5-b]pyridin-7-yl)methanone
CID 157018822
1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 116636251
6-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
CID 155972217
[(2R,3S)-3-(2-chlorophenyl)-4-[(4-methylphenyl)methyl]morpholin-2-yl]methanol
CID 155917841
1-[(2R)-2-(3-chlorophenyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 124618430
N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 134698892

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 155919651) is 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone is O=C(Cc1ccn[nH]1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is JDGMRFSJCFBLGO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c17-13-4-2-1-3-12(13)16-14(10-21)23-8-7-20(16)15(22)9-11-5-6-18-19-11/h1-6,14,16,21H,7-10H2,(H,18,19)/t14-,16-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 335.79 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 155919651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).