N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide

C13H14N4O3 — CID 45284644

IUPACN-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
SMILESCCn1nc(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3/c1-3-16-12(7-9(2)15-16)14-13(18)10-5-4-6-11(8-10)17(19)20/h4-8H,3H2,1-2H3,(H,14,18)
InChIKeyXBLFLMFTKHBSOZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.37
Rot. Bonds4

About N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide

N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide (PubChem CID 45284644) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
PubChem CID45284644
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
SMILESCCn1nc(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3/c1-3-16-12(7-9(2)15-16)14-13(18)10-5-4-6-11(8-10)17(19)20/h4-8H,3H2,1-2H3,(H,14,18)
InChIKeyXBLFLMFTKHBSOZ-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

3-chloro-N-(2-ethyl-5-methylpyrazol-3-yl)benzamide
CID 45284642
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)-3-nitrobenzamide
CID 17101128
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid
CID 142699357
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
CID 873566
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
CID 135520856
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135551869
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide (CID 45284644) is N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide is CCn1nc(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
The InChIKey is XBLFLMFTKHBSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-16-12(7-9(2)15-16)14-13(18)10-5-4-6-11(8-10)17(19)20/h4-8H,3H2,1-2H3,(H,14,18).
What are the key properties of N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide?
N-(2-ethyl-5-methylpyrazol-3-yl)-3-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-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 45284644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).