N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide

C13H14N4O3 — CID 4865654

IUPACN-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
SMILESCCn1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H14N4O3/c1-3-16-9(2)12(8-14-16)15-13(18)10-4-6-11(7-5-10)17(19)20/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyWYXSMQHFPVOUQX-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.37
Rot. Bonds4

About N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide

N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide (PubChem CID 4865654) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
PubChem CID4865654
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
SMILESCCn1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H14N4O3/c1-3-16-9(2)12(8-14-16)15-13(18)10-4-6-11(7-5-10)17(19)20/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyWYXSMQHFPVOUQX-UHFFFAOYSA-N
XLogP2.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3,5-dinitrobenzamide
CID 19394271
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394358
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264018
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methylpyrazole-3-carboxamide
CID 19262605
N-(1-ethyl-5-methylpyrazol-4-yl)-2-iodobenzamide
CID 19394235
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide?
The IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide (CID 4865654) is N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide?
The canonical SMILES for N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide is CCn1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide?
The InChIKey is WYXSMQHFPVOUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-16-9(2)12(8-14-16)15-13(18)10-4-6-11(7-5-10)17(19)20/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide?
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 4865654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).