[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C19H23N3O6S — CID 8724870

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1nn(-c2ccccc2)cc1OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O6S/c1-3-21(15-9-10-29(25,26)13-15)17(23)12-28-19(24)18-16(27-2)11-22(20-18)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyZUSGGVNOKHPVOQ-HNNXBMFYSA-N
MW421.48 g/mol
LogP1.07
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8724870) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8724870
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1nn(-c2ccccc2)cc1OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O6S/c1-3-21(15-9-10-29(25,26)13-15)17(23)12-28-19(24)18-16(27-2)11-22(20-18)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyZUSGGVNOKHPVOQ-HNNXBMFYSA-N
XLogP1.07
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 42896627
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382553
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 6599662
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644229
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7853627
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523412
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8724870) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is CCN(C(=O)COC(=O)c1nn(-c2ccccc2)cc1OC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is ZUSGGVNOKHPVOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-3-21(15-9-10-29(25,26)13-15)17(23)12-28-19(24)18-16(27-2)11-22(20-18)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8724870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).