1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one

C21H24N4O2S — CID 6625694

IUPAC1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCOCC1
InChIInChI=1S/C21H24N4O2S/c26-20(23-11-13-27-14-12-23)8-15-28-17-18-16-22-25(19-6-2-1-3-7-19)21(18)24-9-4-5-10-24/h1-7,9-10,16H,8,11-15,17H2
InChIKeyPZGZLYUCXIHLDD-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.15
Rot. Bonds7

About 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one

1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one (PubChem CID 6625694) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
PubChem CID6625694
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCOCC1
InChIInChI=1S/C21H24N4O2S/c26-20(23-11-13-27-14-12-23)8-15-28-17-18-16-22-25(19-6-2-1-3-7-19)21(18)24-9-4-5-10-24/h1-7,9-10,16H,8,11-15,17H2
InChIKeyPZGZLYUCXIHLDD-UHFFFAOYSA-N
XLogP3.15
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
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CID 3563935
N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511695
N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
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2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 53212716
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511686
1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 2765904
(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanamine
CID 13409751
N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563940
2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 92726600
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one (CID 6625694) is 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one is O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one?
The InChIKey is PZGZLYUCXIHLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-20(23-11-13-27-14-12-23)8-15-28-17-18-16-22-25(19-6-2-1-3-7-19)21(18)24-9-4-5-10-24/h1-7,9-10,16H,8,11-15,17H2.
What are the key properties of 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one?
1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 6625694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).