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

C13H12N6O7 — CID 19530615

IUPACN-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N6O7/c1-7-3-13(19(25)26)16(15-7)6-12(20)14-9-4-10(17(21)22)8(2)11(5-9)18(23)24/h3-5H,6H2,1-2H3,(H,14,20)
InChIKeyDTUYKMSLQRAVMV-UHFFFAOYSA-N
MW364.27 g/mol
LogP1.86
Rot. Bonds6

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

N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide (PubChem CID 19530615) 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-(3-methyl-5-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
PubChem CID19530615
Molecular FormulaC13H12N6O7
Molecular Weight364.27 g/mol
Exact Mass364.08
IUPAC NameN-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N6O7/c1-7-3-13(19(25)26)16(15-7)6-12(20)14-9-4-10(17(21)22)8(2)11(5-9)18(23)24/h3-5H,6H2,1-2H3,(H,14,20)
InChIKeyDTUYKMSLQRAVMV-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

dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 19530422
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19516344
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530708
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530659
N-(4-cyano-1-methylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530683
2-(3-methyl-5-nitropyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 19530453
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530598
N-[3-(diethylamino)propyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530701
2-(3-methyl-5-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19530524
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19519819

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide (CID 19530615) is N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])n(CC(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The InChIKey is DTUYKMSLQRAVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O7/c1-7-3-13(19(25)26)16(15-7)6-12(20)14-9-4-10(17(21)22)8(2)11(5-9)18(23)24/h3-5H,6H2,1-2H3,(H,14,20).
What are the key properties of N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-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-(3-methyl-5-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19530615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).