1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone

C21H28ClN3O4 — CID 125017732

IUPAC1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone
SMILESCC(C)OCC(=O)N1CCO[C@@H](c2cc(CCOc3cccc(Cl)c3)n(C)n2)C1
InChIInChI=1S/C21H28ClN3O4/c1-15(2)29-14-21(26)25-8-10-28-20(13-25)19-12-17(24(3)23-19)7-9-27-18-6-4-5-16(22)11-18/h4-6,11-12,15,20H,7-10,13-14H2,1-3H3/t20-/m1/s1
InChIKeyXJHUZMSPHBNMCF-HXUWFJFHSA-N
MW421.93 g/mol
LogP3.02
Rot. Bonds8

About 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone

1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone (PubChem CID 125017732) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone
PubChem CID125017732
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone
SMILESCC(C)OCC(=O)N1CCO[C@@H](c2cc(CCOc3cccc(Cl)c3)n(C)n2)C1
InChIInChI=1S/C21H28ClN3O4/c1-15(2)29-14-21(26)25-8-10-28-20(13-25)19-12-17(24(3)23-19)7-9-27-18-6-4-5-16(22)11-18/h4-6,11-12,15,20H,7-10,13-14H2,1-3H3/t20-/m1/s1
InChIKeyXJHUZMSPHBNMCF-HXUWFJFHSA-N
XLogP3.02
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-cyclohexylmethanone
CID 124941111
N-[2-[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-oxoethyl]acetamide
CID 124978380
(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 125016389
2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one
CID 125027088
2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-N,N-dimethylmorpholine-4-sulfonamide
CID 127248548
(2R)-N,N-diethyl-2-[5-[2-(3-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine-4-sulfonamide
CID 124983011
[2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 127250799
(2R)-2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]-4-propylmorpholine
CID 125003381
(2S)-4-[2-(4-methylphenoxy)ethyl]-2-[1-methyl-5-(2-phenoxyethyl)pyrazol-3-yl]morpholine
CID 124979333
2-[(2R)-2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 124948203
6-[2-[5-[2-(2-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine-4-carbonyl]-2-methylpyridazin-3-one
CID 127248594
(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-[5-[2-(3-methoxyphenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine
CID 124986280

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone?
The IUPAC name of 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone (CID 125017732) is 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone?
The canonical SMILES for 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone is CC(C)OCC(=O)N1CCO[C@@H](c2cc(CCOc3cccc(Cl)c3)n(C)n2)C1.
What is the InChIKey of 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone?
The InChIKey is XJHUZMSPHBNMCF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-15(2)29-14-21(26)25-8-10-28-20(13-25)19-12-17(24(3)23-19)7-9-27-18-6-4-5-16(22)11-18/h4-6,11-12,15,20H,7-10,13-14H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone?
1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone has a molecular weight of 421.93 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone is sourced from PubChem (CID 125017732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).