N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide

C13H10N6O5 — CID 108737053

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2c(C#N)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N6O5/c1-7-10(18(21)22)3-8(4-11(7)19(23)24)13(20)16-12-9(5-14)6-15-17(12)2/h3-4,6H,1-2H3,(H,16,20)
InChIKeyVMVKVDGLMSPPFU-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.67
Rot. Bonds4

About N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide

N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide (PubChem CID 108737053) has the molecular formula C13H10N6O5 and a molecular weight of 330.26 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
PubChem CID108737053
Molecular FormulaC13H10N6O5
Molecular Weight330.26 g/mol
Exact Mass330.07
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2c(C#N)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N6O5/c1-7-10(18(21)22)3-8(4-11(7)19(23)24)13(20)16-12-9(5-14)6-15-17(12)2/h3-4,6H,1-2H3,(H,16,20)
InChIKeyVMVKVDGLMSPPFU-UHFFFAOYSA-N
XLogP1.67
TPSA156.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-(4-cyano-1-methylpyrazol-5-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19479717
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
CID 79497144
N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715
N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
CID 79496975
N-(4-cyano-1-methylpyrazol-5-yl)-3-hydroxy-4-methylbenzamide
CID 79503285
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 108737045
N-(4-cyano-1-methylpyrazol-5-yl)-4-hydroxy-2-methylbenzamide
CID 107671438
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(4-cyano-1-methylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530683
N-(4-cyano-1-methylpyrazol-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 113220547

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide (CID 108737053) is N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2c(C#N)cnn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide?
The InChIKey is VMVKVDGLMSPPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O5/c1-7-10(18(21)22)3-8(4-11(7)19(23)24)13(20)16-12-9(5-14)6-15-17(12)2/h3-4,6H,1-2H3,(H,16,20).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide?
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide has a molecular weight of 330.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 108737053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).