N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide

C14H13N5O3 — CID 2320452

IUPACN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCC#N)n1
InChIInChI=1S/C14H13N5O3/c1-10-9-13(18(17-10)8-2-7-15)16-14(20)11-3-5-12(6-4-11)19(21)22/h3-6,9H,2,8H2,1H3,(H,16,20)
InChIKeyJAJGNOOUUSNEGU-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.27
Rot. Bonds5

About N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide

N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide (PubChem CID 2320452) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide
PubChem CID2320452
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCC#N)n1
InChIInChI=1S/C14H13N5O3/c1-10-9-13(18(17-10)8-2-7-15)16-14(20)11-3-5-12(6-4-11)19(21)22/h3-6,9H,2,8H2,1H3,(H,16,20)
InChIKeyJAJGNOOUUSNEGU-UHFFFAOYSA-N
XLogP2.27
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.27
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-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-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-(1,3-diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide
CID 11610682
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
VU-1545
CID 11625520
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 2320453
N-(1-methyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 4865106
Benzamide, N-(1,3-dimethyl-1H-pyrazol-5-yl)-
CID 2818761
N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-4-nitrobenzamide
CID 325627
N-(5-methyl-2-phenylpyrazol-3-yl)-3,5-dinitrobenzamide
CID 2337502
4-(dimethylamino)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 136636844
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-nitrobenzamide
CID 2818765

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide (CID 2320452) is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCC#N)n1.
What is the InChIKey of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is JAJGNOOUUSNEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-10-9-13(18(17-10)8-2-7-15)16-14(20)11-3-5-12(6-4-11)19(21)22/h3-6,9H,2,8H2,1H3,(H,16,20).
What are the key properties of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide?
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 299.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 2320452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).