1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone

C24H30N4O4S — CID 17411925

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H30N4O4S/c1-17-14-22(19(3)27(17)15-21-8-6-5-7-9-21)23(29)16-28-20(4)24(18(2)25-28)33(30,31)26-10-12-32-13-11-26/h5-9,14H,10-13,15-16H2,1-4H3
InChIKeyMEEDAWPBIKHUIQ-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.87
Rot. Bonds7

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone (PubChem CID 17411925) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
PubChem CID17411925
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H30N4O4S/c1-17-14-22(19(3)27(17)15-21-8-6-5-7-9-21)23(29)16-28-20(4)24(18(2)25-28)33(30,31)26-10-12-32-13-11-26/h5-9,14H,10-13,15-16H2,1-4H3
InChIKeyMEEDAWPBIKHUIQ-UHFFFAOYSA-N
XLogP2.87
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-methylacetamide
CID 8561430
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
CID 56561782
4-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]sulfonylmorpholine
CID 8668021
1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
CID 9473665
4-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 78814869
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 8561748
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 53139563
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139565
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41176177
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 8561821
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139538
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8562074

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone (CID 17411925) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
The InChIKey is MEEDAWPBIKHUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-17-14-22(19(3)27(17)15-21-8-6-5-7-9-21)23(29)16-28-20(4)24(18(2)25-28)33(30,31)26-10-12-32-13-11-26/h5-9,14H,10-13,15-16H2,1-4H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone has a molecular weight of 470.60 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone is sourced from PubChem (CID 17411925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).