2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C23H27N3O4S — CID 129421625

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-25(19-12-13-31(28,29)16-19)15-23(27)26-22(18-8-10-20(30-2)11-9-18)14-21(24-26)17-6-4-3-5-7-17/h3-11,19,22H,12-16H2,1-2H3/t19-,22-/m0/s1
InChIKeyXDFGTOZNSFXOJX-UGKGYDQZSA-N
MW441.55 g/mol
LogP2.49
Rot. Bonds6

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 129421625) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID129421625
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-25(19-12-13-31(28,29)16-19)15-23(27)26-22(18-8-10-20(30-2)11-9-18)14-21(24-26)17-6-4-3-5-7-17/h3-11,19,22H,12-16H2,1-2H3/t19-,22-/m0/s1
InChIKeyXDFGTOZNSFXOJX-UGKGYDQZSA-N
XLogP2.49
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 42844639
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
CID 8875501
2-[[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 9049237
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41082185
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethanone
CID 9103328
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
N-(1-cyclopropylethyl)-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-methyl-4-oxobutanamide
CID 24688328
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 129421625) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XDFGTOZNSFXOJX-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-25(19-12-13-31(28,29)16-19)15-23(27)26-22(18-8-10-20(30-2)11-9-18)14-21(24-26)17-6-4-3-5-7-17/h3-11,19,22H,12-16H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 441.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 129421625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).