[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium

C21H31N4O3S+ — CID 8994836

IUPAC[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
SMILESCCN(C(=O)C[NH+](C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1ccccc1
InChIInChI=1S/C21H30N4O3S/c1-5-24(18-9-7-6-8-10-18)21(26)14-23(4)13-20-16(2)22-25(17(20)3)19-11-12-29(27,28)15-19/h6-10,19H,5,11-15H2,1-4H3/p+1/t19-/m1/s1
InChIKeyZEVDFCQKMNONIR-LJQANCHMSA-O
MW419.57 g/mol
LogP0.93
Rot. Bonds7

About [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium

[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8994836) has the molecular formula C21H31N4O3S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8994836
Molecular FormulaC21H31N4O3S+
Molecular Weight419.57 g/mol
Exact Mass419.21
IUPAC Name[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
SMILESCCN(C(=O)C[NH+](C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1ccccc1
InChIInChI=1S/C21H30N4O3S/c1-5-24(18-9-7-6-8-10-18)21(26)14-23(4)13-20-16(2)22-25(17(20)3)19-11-12-29(27,28)15-19/h6-10,19H,5,11-15H2,1-4H3/p+1/t19-/m1/s1
InChIKeyZEVDFCQKMNONIR-LJQANCHMSA-O
XLogP0.93
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(N-methylanilino)-2-oxoethyl]azanium
CID 8994611
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 11935509
(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994588
1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995289
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
CID 110383681
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(2-methylphenoxy)ethyl]azanium
CID 8995014
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994765
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
(2,5-dimethoxyphenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995421

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium (CID 8994836) is [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium is CCN(C(=O)C[NH+](C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1ccccc1.
What is the InChIKey of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is ZEVDFCQKMNONIR-LJQANCHMSA-O. The full InChI is InChI=1S/C21H30N4O3S/c1-5-24(18-9-7-6-8-10-18)21(26)14-23(4)13-20-16(2)22-25(17(20)3)19-11-12-29(27,28)15-19/h6-10,19H,5,11-15H2,1-4H3/p+1/t19-/m1/s1.
What are the key properties of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium?
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 419.57 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8994836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).