[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C20H25N3O5S — CID 3597224

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O5S/c1-4-22(17-10-11-29(26,27)13-17)18(24)12-28-20(25)19-14(2)21-23(15(19)3)16-8-6-5-7-9-16/h5-9,17H,4,10-13H2,1-3H3
InChIKeyRBYVDIWECBUMFS-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.68
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 3597224) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID3597224
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O5S/c1-4-22(17-10-11-29(26,27)13-17)18(24)12-28-20(25)19-14(2)21-23(15(19)3)16-8-6-5-7-9-16/h5-9,17H,4,10-13H2,1-3H3
InChIKeyRBYVDIWECBUMFS-UHFFFAOYSA-N
XLogP1.68
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2999378
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3000069
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 3942941
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 6294028
2-((1,1-Dioxidotetrahydrothiophen-3-yl)amino)-2-oxoethyl 1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 3963201
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 4882811
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2108743
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2999461
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2999580

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 3597224) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is RBYVDIWECBUMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-22(17-10-11-29(26,27)13-17)18(24)12-28-20(25)19-14(2)21-23(15(19)3)16-8-6-5-7-9-16/h5-9,17H,4,10-13H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 3597224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).