N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide

C13H11N5O3 — CID 115672412

IUPACN-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1nn(C)cc1C#N
InChIInChI=1S/C13H11N5O3/c1-8-5-10(18(20)21)3-4-11(8)13(19)15-12-9(6-14)7-17(2)16-12/h3-5,7H,1-2H3,(H,15,16,19)
InChIKeyBPQXOWIQGJOFFF-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.76
Rot. Bonds3

About N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide

N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide (PubChem CID 115672412) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
PubChem CID115672412
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1nn(C)cc1C#N
InChIInChI=1S/C13H11N5O3/c1-8-5-10(18(20)21)3-4-11(8)13(19)15-12-9(6-14)7-17(2)16-12/h3-5,7H,1-2H3,(H,15,16,19)
InChIKeyBPQXOWIQGJOFFF-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'}

Analyze N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
CID 103857168
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696248
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170
N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide
CID 154739180
N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide
CID 71853025
N-(4-cyano-1-methylpyrazol-3-yl)-5-methylpyridine-3-carboxamide
CID 104593096
5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-4-methylthiophene-2-carboxamide
CID 112697621
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide (CID 115672412) is N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1nn(C)cc1C#N.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide?
The InChIKey is BPQXOWIQGJOFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-8-5-10(18(20)21)3-4-11(8)13(19)15-12-9(6-14)7-17(2)16-12/h3-5,7H,1-2H3,(H,15,16,19).
What are the key properties of N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide?
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-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-3-yl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 115672412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).