N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide

C17H19N3O3S — CID 99972089

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
SMILESO=C(C[C@@H]1C=CS(=O)(=O)C1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H19N3O3S/c21-17(8-15-6-7-24(22,23)13-15)18-9-16-10-19-20(12-16)11-14-4-2-1-3-5-14/h1-7,10,12,15H,8-9,11,13H2,(H,18,21)/t15-/m0/s1
InChIKeyKQLWYPUMCWUPMD-HNNXBMFYSA-N
MW345.42 g/mol
LogP1.50
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide (PubChem CID 99972089) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
PubChem CID99972089
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
SMILESO=C(C[C@@H]1C=CS(=O)(=O)C1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H19N3O3S/c21-17(8-15-6-7-24(22,23)13-15)18-9-16-10-19-20(12-16)11-14-4-2-1-3-5-14/h1-7,10,12,15H,8-9,11,13H2,(H,18,21)/t15-/m0/s1
InChIKeyKQLWYPUMCWUPMD-HNNXBMFYSA-N
XLogP1.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide 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

N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 86991683
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]acetamide
CID 97156487
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzamide
CID 86809283
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4,5-dimethylimidazol-1-yl)acetamide
CID 90652784
3-amino-N-[(1-benzylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119728085
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72931571
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
N-benzyl-2-[(1-ethylpyrazol-4-yl)methylamino]acetamide
CID 62127943

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide (CID 99972089) is N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide is O=C(C[C@@H]1C=CS(=O)(=O)C1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The InChIKey is KQLWYPUMCWUPMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-17(8-15-6-7-24(22,23)13-15)18-9-16-10-19-20(12-16)11-14-4-2-1-3-5-14/h1-7,10,12,15H,8-9,11,13H2,(H,18,21)/t15-/m0/s1.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide has a molecular weight of 345.42 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide is sourced from PubChem (CID 99972089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).