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

C21H23N3O2S — CID 986821

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H23N3O2S/c1-15-9-7-8-10-17(15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-11-5-4-6-12-18/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyRVXGWHZORPRSFD-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.66
Rot. Bonds6

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide (PubChem CID 986821) 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-[(2-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
PubChem CID986821
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H23N3O2S/c1-15-9-7-8-10-17(15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-11-5-4-6-12-18/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyRVXGWHZORPRSFD-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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Related Compounds

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CID 882943
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CID 1305919
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2,3-dimethylphenyl)urea
CID 22430344
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-oxo-1H-isothiochromene-3-carboxamide
CID 1178216
3,3'-thiobis[N-(3,4-dimethylphenyl)propanamide]
CID 2165573
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CID 2223138
2-[(4-bromobenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 2226940
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(4-methylbenzyl)thio]acetamide
CID 2279922
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 2543092
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591864
2-[methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 9493396
N-(4-acetamidophenyl)-2-[(2-benzhydrylsulfanylacetyl)-ethylamino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide (CID 986821) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide is Cc1ccccc1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is RVXGWHZORPRSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-9-7-8-10-17(15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-11-5-4-6-12-18/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-[(2-methylphenyl)methylsulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-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-[(2-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 986821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).