2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide

C19H19N3O2S — CID 17341604

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
SMILESCc1ccc(CSCC(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C19H19N3O2S/c1-14-7-9-15(10-8-14)12-25-13-18(23)20-17-11-19(24)22(21-17)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,21,23)
InChIKeyBTZGBXGABGENLM-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide (PubChem CID 17341604) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
PubChem CID17341604
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
SMILESCc1ccc(CSCC(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C19H19N3O2S/c1-14-7-9-15(10-8-14)12-25-13-18(23)20-17-11-19(24)22(21-17)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,21,23)
InChIKeyBTZGBXGABGENLM-UHFFFAOYSA-N
XLogP3.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-piperidin-1-ylacetamide
CID 25020981
N-[1-(4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]acetamide
CID 131879928
1-ethyl-3-(5-oxo-1-phenyl-4H-pyrazol-3-yl)urea
CID 131879882
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712673
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341695
2-[(4-methylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 18270309
5-bromo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)furan-2-carboxamide
CID 3891588
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333
4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657426

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide (CID 17341604) is 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide is Cc1ccc(CSCC(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
The InChIKey is BTZGBXGABGENLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14-7-9-15(10-8-14)12-25-13-18(23)20-17-11-19(24)22(21-17)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,21,23).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide has a molecular weight of 353.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 17341604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).