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

C20H25N3O5S — CID 6599662

IUPAC[2-[[(3S)-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)[C@H]1CCS(=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/t17-/m0/s1
InChIKeyRBYVDIWECBUMFS-KRWDZBQOSA-N
MW419.50 g/mol
LogP1.68
Rot. Bonds6

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 6599662) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID6599662
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-[[(3S)-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)[C@H]1CCS(=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/t17-/m0/s1
InChIKeyRBYVDIWECBUMFS-KRWDZBQOSA-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

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 41167225
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 6601105
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503194
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55304653
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 42938143
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7853627
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578733
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 6599662) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(3S)-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)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is RBYVDIWECBUMFS-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-[[(3S)-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-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 6599662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).