2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide

C19H24ClN3O3S — CID 9194549

IUPAC2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3S/c1-13-18(14(2)23(21-13)17-8-9-27(25,26)12-17)11-22(3)19(24)10-15-4-6-16(20)7-5-15/h4-7,17H,8-12H2,1-3H3/t17-/m1/s1
InChIKeyLGJUBVMYGCWTKW-QGZVFWFLSA-N
MW409.94 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide

2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide (PubChem CID 9194549) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
PubChem CID9194549
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3S/c1-13-18(14(2)23(21-13)17-8-9-27(25,26)12-17)11-22(3)19(24)10-15-4-6-16(20)7-5-15/h4-7,17H,8-12H2,1-3H3/t17-/m1/s1
InChIKeyLGJUBVMYGCWTKW-QGZVFWFLSA-N
XLogP2.71
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8533606
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide
CID 25478340
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-indol-1-yl-N-methylpropanamide
CID 41024327
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 40891377
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 40891378
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide (CID 9194549) is 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide?
The InChIKey is LGJUBVMYGCWTKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-13-18(14(2)23(21-13)17-8-9-27(25,26)12-17)11-22(3)19(24)10-15-4-6-16(20)7-5-15/h4-7,17H,8-12H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide?
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide has a molecular weight of 409.94 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 9194549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).