2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide

C17H21N3O3S — CID 95882624

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-19(17(21)11-15-7-10-24(22,23)13-15)12-14-3-5-16(6-4-14)20-9-2-8-18-20/h2-6,8-9,15H,7,10-13H2,1H3/t15-/m1/s1
InChIKeyIUCZBGXXZUCRPJ-OAHLLOKOSA-N
MW347.44 g/mol
LogP1.66
Rot. Bonds5

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide (PubChem CID 95882624) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
PubChem CID95882624
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-19(17(21)11-15-7-10-24(22,23)13-15)12-14-3-5-16(6-4-14)20-9-2-8-18-20/h2-6,8-9,15H,7,10-13H2,1H3/t15-/m1/s1
InChIKeyIUCZBGXXZUCRPJ-OAHLLOKOSA-N
XLogP1.66
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide with MolForge

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Related Compounds

N-hydroxy-2-methyl-2-methylsulfonyl-4-(1-phenylpyrazol-4-yl)butanamide
CID 71462277
US10766878, Example 18
CID 134203415
US10766878, Example 1
CID 134203421
US10617680, Example 37
CID 135355130
US9926282, Example 396
CID 145995489
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 42953143
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 45808691
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 45808692
N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 45809749
2-(carbamoylamino)-4-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
CID 45823193
2-cyclopent-2-en-1-yl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 45854932
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 49725404

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide (CID 95882624) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide is CN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
The InChIKey is IUCZBGXXZUCRPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-19(17(21)11-15-7-10-24(22,23)13-15)12-14-3-5-16(6-4-14)20-9-2-8-18-20/h2-6,8-9,15H,7,10-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 95882624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).