N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19N7O3S — CID 55535314

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N7O3S/c1-14-3-5-16(6-4-14)26-13-22-24-21(26)32-12-20(29)23-19-11-15(2)25-27(19)17-7-9-18(10-8-17)28(30)31/h3-11,13H,12H2,1-2H3,(H,23,29)
InChIKeyOWEDAXFEGVMEBR-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.71
Rot. Bonds7

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55535314) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55535314
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N7O3S/c1-14-3-5-16(6-4-14)26-13-22-24-21(26)32-12-20(29)23-19-11-15(2)25-27(19)17-7-9-18(10-8-17)28(30)31/h3-11,13H,12H2,1-2H3,(H,23,29)
InChIKeyOWEDAXFEGVMEBR-UHFFFAOYSA-N
XLogP3.71
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 26651008
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55579810
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 33168582

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55535314) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OWEDAXFEGVMEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-14-3-5-16(6-4-14)26-13-22-24-21(26)32-12-20(29)23-19-11-15(2)25-27(19)17-7-9-18(10-8-17)28(30)31/h3-11,13H,12H2,1-2H3,(H,23,29).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55535314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).