N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

C21H23N3O2S — CID 2279922

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-9-11-17(12-10-15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyFDXPNOBHEXPJSU-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.66
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 2279922) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID2279922
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-9-11-17(12-10-15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyFDXPNOBHEXPJSU-UHFFFAOYSA-N
XLogP3.66
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 2279922) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is Cc1ccc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is FDXPNOBHEXPJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-9-11-17(12-10-15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,22,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2279922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).