(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C24H27N3O6S — CID 42982189

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H27N3O6S/c28-23(27-12-11-22(25-27)20-6-2-1-3-7-20)9-10-24(29)33-18-19-5-4-8-21(17-19)34(30,31)26-13-15-32-16-14-26/h1-8,17H,9-16,18H2
InChIKeyFEUMASRKVHJYMQ-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.17
Rot. Bonds8

About (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 42982189) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID42982189
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H27N3O6S/c28-23(27-12-11-22(25-27)20-6-2-1-3-7-20)9-10-24(29)33-18-19-5-4-8-21(17-19)34(30,31)26-13-15-32-16-14-26/h1-8,17H,9-16,18H2
InChIKeyFEUMASRKVHJYMQ-UHFFFAOYSA-N
XLogP2.17
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 8853648
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CID 31647896
(3-morpholin-4-ylsulfonylphenyl)methyl 3-thiophen-2-ylpropanoate
CID 8533259
(3-morpholin-4-ylsulfonylphenyl)methyl 2-benzamidoacetate
CID 7783364
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47012023
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(4-chlorophenyl)acetate
CID 7750422
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 42988498
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 43015680
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 42982212
(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885940
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8554202

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 42982189) is (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is FEUMASRKVHJYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-23(27-12-11-22(25-27)20-6-2-1-3-7-20)9-10-24(29)33-18-19-5-4-8-21(17-19)34(30,31)26-13-15-32-16-14-26/h1-8,17H,9-16,18H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 485.56 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 42982189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).