2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C20H28N4O3S — CID 42938143

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)C(C)Nc1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O3S/c1-5-23(18-11-12-28(26,27)13-18)20(25)15(3)21-19-14(2)22-24(16(19)4)17-9-7-6-8-10-17/h6-10,15,18,21H,5,11-13H2,1-4H3
InChIKeyZWOOANNUXGAYDJ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.33
Rot. Bonds6

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 42938143) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID42938143
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)C(C)Nc1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O3S/c1-5-23(18-11-12-28(26,27)13-18)20(25)15(3)21-19-14(2)22-24(16(19)4)17-9-7-6-8-10-17/h6-10,15,18,21H,5,11-13H2,1-4H3
InChIKeyZWOOANNUXGAYDJ-UHFFFAOYSA-N
XLogP2.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide with MolForge

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 98943100
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 6599662
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 134033635
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(9H-fluoren-2-ylamino)propanamide
CID 40820368
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 26809475
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenyltriazole-4-carboxamide
CID 110702370
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 112830628
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 134033637
[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
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 125169583
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 134012568

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 42938143) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)C(C)Nc1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is ZWOOANNUXGAYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-5-23(18-11-12-28(26,27)13-18)20(25)15(3)21-19-14(2)22-24(16(19)4)17-9-7-6-8-10-17/h6-10,15,18,21H,5,11-13H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 404.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 42938143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).