N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide

C20H16N6O4S — CID 167809163

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C20H16N6O4S/c1-11(27)21-13-5-8-16-17(9-13)31-20(22-16)23-19(28)15-10-25(2)24-18(15)12-3-6-14(7-4-12)26(29)30/h3-10H,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyVVGXTLCYGYBSEN-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.82
Rot. Bonds5

About N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 167809163) has the molecular formula C20H16N6O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID167809163
Molecular FormulaC20H16N6O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C20H16N6O4S/c1-11(27)21-13-5-8-16-17(9-13)31-20(22-16)23-19(28)15-10-25(2)24-18(15)12-3-6-14(7-4-12)26(29)30/h3-10H,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyVVGXTLCYGYBSEN-UHFFFAOYSA-N
XLogP3.82
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 5068246
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-amino-1-methylpyrazole-4-carboxamide
CID 110452114
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24627856
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 2977549
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 167809163) is N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide is CC(=O)Nc1ccc2nc(NC(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is VVGXTLCYGYBSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S/c1-11(27)21-13-5-8-16-17(9-13)31-20(22-16)23-19(28)15-10-25(2)24-18(15)12-3-6-14(7-4-12)26(29)30/h3-10H,1-2H3,(H,21,27)(H,22,23,28).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167809163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).