N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C18H18N4O2S — CID 40751589

IUPACN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C18H18N4O2S/c1-13-6-8-15(9-7-13)22-16(11-14(2)20-22)19-17(23)12-25-18-5-3-4-10-21(18)24/h3-11H,12H2,1-2H3,(H,19,23)
InChIKeyZQFQKRBPMMELRD-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.85
Rot. Bonds5

About N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 40751589) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID40751589
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C18H18N4O2S/c1-13-6-8-15(9-7-13)22-16(11-14(2)20-22)19-17(23)12-25-18-5-3-4-10-21(18)24/h3-11H,12H2,1-2H3,(H,19,23)
InChIKeyZQFQKRBPMMELRD-UHFFFAOYSA-N
XLogP2.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7518835
2-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 46583198
2-[[cyclopropyl(phenyl)methyl]amino]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 112806614
2-(4-fluorophenyl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7228912
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 29442351
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 26651008
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 29383206
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7845278
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535314

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 40751589) is N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1ccc(-n2nc(C)cc2NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is ZQFQKRBPMMELRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-6-8-15(9-7-13)22-16(11-14(2)20-22)19-17(23)12-25-18-5-3-4-10-21(18)24/h3-11H,12H2,1-2H3,(H,19,23).
What are the key properties of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 354.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 40751589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).