N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide

C13H11N5O3 — CID 79497144

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(C#N)cnn1C
InChIInChI=1S/C13H11N5O3/c1-8-3-4-10(18(20)21)5-11(8)13(19)16-12-9(6-14)7-15-17(12)2/h3-5,7H,1-2H3,(H,16,19)
InChIKeyAZKROFRHOLJVFK-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.76
Rot. Bonds3

About N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide

N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide (PubChem CID 79497144) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
PubChem CID79497144
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(C#N)cnn1C
InChIInChI=1S/C13H11N5O3/c1-8-3-4-10(18(20)21)5-11(8)13(19)16-12-9(6-14)7-15-17(12)2/h3-5,7H,1-2H3,(H,16,19)
InChIKeyAZKROFRHOLJVFK-UHFFFAOYSA-N
XLogP1.76
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143
N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
CID 79496975
N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715
N-(4-cyano-1-methylpyrazol-5-yl)-4-hydroxy-2-methylbenzamide
CID 107671438
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 108737053
N-(4-cyano-1-methylpyrazol-5-yl)-3-hydroxy-4-methylbenzamide
CID 79503285
N-(4-cyano-1-methylpyrazol-5-yl)-2-methylfuran-3-carboxamide
CID 113220542
N-(4-cyano-1-methylpyrazol-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 113220547
N-(4-cyano-1-methylpyrazol-5-yl)-6-methylpyridine-2-carboxamide
CID 110472162
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
N-(4-cyano-1-methylpyrazol-5-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19479717
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19463617

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide (CID 79497144) is N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(C#N)cnn1C.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide?
The InChIKey is AZKROFRHOLJVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-8-3-4-10(18(20)21)5-11(8)13(19)16-12-9(6-14)7-15-17(12)2/h3-5,7H,1-2H3,(H,16,19).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide?
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide has a molecular weight of 285.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 79497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).