[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C28H29N3O7S2 — CID 3557111

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIInChI=1S/C28H29N3O7S2/c1-36-22-9-7-21(8-10-22)25-18-24(20-5-3-2-4-6-20)29-31(25)26(32)19-38-27(33)17-23-11-12-28(39-23)40(34,35)30-13-15-37-16-14-30/h2-12,25H,13-19H2,1H3
InChIKeyONLSXFUISAFPHQ-UHFFFAOYSA-N
MW583.69 g/mol
LogP3.24
Rot. Bonds9

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 3557111) has the molecular formula C28H29N3O7S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID3557111
Molecular FormulaC28H29N3O7S2
Molecular Weight583.69 g/mol
Exact Mass583.14
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIInChI=1S/C28H29N3O7S2/c1-36-22-9-7-21(8-10-22)25-18-24(20-5-3-2-4-6-20)29-31(25)26(32)19-38-27(33)17-23-11-12-28(39-23)40(34,35)30-13-15-37-16-14-30/h2-12,25H,13-19H2,1H3
InChIKeyONLSXFUISAFPHQ-UHFFFAOYSA-N
XLogP3.24
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4104731
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 16539951
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 40833895
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666493
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405593

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 3557111) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is ONLSXFUISAFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7S2/c1-36-22-9-7-21(8-10-22)25-18-24(20-5-3-2-4-6-20)29-31(25)26(32)19-38-27(33)17-23-11-12-28(39-23)40(34,35)30-13-15-37-16-14-30/h2-12,25H,13-19H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 583.69 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 3557111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).