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

C13H13N5O5 — CID 19394271

IUPACN-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
SMILESCCn1ncc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C13H13N5O5/c1-3-16-8(2)12(7-14-16)15-13(19)9-4-10(17(20)21)6-11(5-9)18(22)23/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyZWKOMTBZHIWGQY-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.28
Rot. Bonds5

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

N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide (PubChem CID 19394271) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
PubChem CID19394271
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
SMILESCCn1ncc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C13H13N5O5/c1-3-16-8(2)12(7-14-16)15-13(19)9-4-10(17(20)21)6-11(5-9)18(22)23/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyZWKOMTBZHIWGQY-UHFFFAOYSA-N
XLogP2.28
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394358
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264018
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406015
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide
CID 5120754
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methylpyrazole-3-carboxamide
CID 19262605
N-(1-ethyl-5-methylpyrazol-4-yl)-2-iodobenzamide
CID 19394235

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide (CID 19394271) is N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide is CCn1ncc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide?
The InChIKey is ZWKOMTBZHIWGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-3-16-8(2)12(7-14-16)15-13(19)9-4-10(17(20)21)6-11(5-9)18(22)23/h4-7H,3H2,1-2H3,(H,15,19).
What are the key properties of N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide?
N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide has a molecular weight of 319.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 19394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).