1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one

C17H20ClN3O2 — CID 94393017

IUPAC1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClN3O2/c18-15-6-4-14(5-7-15)16-13-20(11-12-23-16)17(22)3-1-9-21-10-2-8-19-21/h2,4-8,10,16H,1,3,9,11-13H2/t16-/m1/s1
InChIKeyLLTITHMOBUDIHW-MRXNPFEDSA-N
MW333.82 g/mol
LogP2.92
Rot. Bonds5

About 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one

1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 94393017) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID94393017
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCO[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClN3O2/c18-15-6-4-14(5-7-15)16-13-20(11-12-23-16)17(22)3-1-9-21-10-2-8-19-21/h2,4-8,10,16H,1,3,9,11-13H2/t16-/m1/s1
InChIKeyLLTITHMOBUDIHW-MRXNPFEDSA-N
XLogP2.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 56743980
5-amino-1-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]pentan-1-one
CID 95358094
5-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]hexan-1-one
CID 82849703
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-hydroxyethanone
CID 56878936
1-(4-chlorophenyl)-4-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,4-dione
CID 110356660
1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
CID 60951251
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95180594
3-(2-chlorophenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]propan-1-one
CID 55947512
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(tetrazol-1-yl)ethanone
CID 60558538
1-[(2R)-2-isoquinolin-3-ylmorpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92576978
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-pyrrolidin-1-ylethanone
CID 56741046
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-2-(dimethylamino)ethanone
CID 95205970

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one (CID 94393017) is 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CCO[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is LLTITHMOBUDIHW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-15-6-4-14(5-7-15)16-13-20(11-12-23-16)17(22)3-1-9-21-10-2-8-19-21/h2,4-8,10,16H,1,3,9,11-13H2/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 333.82 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 94393017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).