N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide

C13H12N6O7 — CID 19522574

IUPACN-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)Cn2ncc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O7/c1-7-10(17(21)22)3-9(4-11(7)18(23)24)15-13(20)6-16-8(2)12(5-14-16)19(25)26/h3-5H,6H2,1-2H3,(H,15,20)
InChIKeyNGCQKKNWUREGNP-UHFFFAOYSA-N
MW364.27 g/mol
LogP1.86
Rot. Bonds6

About N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide

N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522574) has the molecular formula C13H12N6O7 and a molecular weight of 364.27 g/mol. Its IUPAC name is N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522574
Molecular FormulaC13H12N6O7
Molecular Weight364.27 g/mol
Exact Mass364.08
IUPAC NameN-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)Cn2ncc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O7/c1-7-10(17(21)22)3-9(4-11(7)18(23)24)15-13(20)6-16-8(2)12(5-14-16)19(25)26/h3-5H,6H2,1-2H3,(H,15,20)
InChIKeyNGCQKKNWUREGNP-UHFFFAOYSA-N
XLogP1.86
TPSA176.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.86
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

N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
2-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 19522441
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522617
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522576
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522526
4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
CID 19522471
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522574) is N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])cc(NC(=O)Cn2ncc([N+](=O)[O-])c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is NGCQKKNWUREGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O7/c1-7-10(17(21)22)3-9(4-11(7)18(23)24)15-13(20)6-16-8(2)12(5-14-16)19(25)26/h3-5H,6H2,1-2H3,(H,15,20).
What are the key properties of N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 364.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).