N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide

C13H14N4O3 — CID 47429735

IUPACN-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide
SMILESCCc1cc(NC(=O)c2cc(C)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H14N4O3/c1-3-10-7-12(16-15-10)14-13(18)9-4-8(2)5-11(6-9)17(19)20/h4-7H,3H2,1-2H3,(H2,14,15,16,18)
InChIKeyOKGPSMVQAXSFAP-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.44
Rot. Bonds4

About N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide

N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide (PubChem CID 47429735) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide
PubChem CID47429735
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide
SMILESCCc1cc(NC(=O)c2cc(C)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H14N4O3/c1-3-10-7-12(16-15-10)14-13(18)9-4-8(2)5-11(6-9)17(19)20/h4-7H,3H2,1-2H3,(H2,14,15,16,18)
InChIKeyOKGPSMVQAXSFAP-UHFFFAOYSA-N
XLogP2.44
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 47429652
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115640654
N-(5-ethyl-1H-pyrazol-3-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115609335
1-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-4-nitropyrazole-5-carboxamide
CID 86790322
N-(5-ethyl-1H-pyrazol-3-yl)-2-methoxy-4-nitrobenzamide
CID 104783753
N-(5-bromo-4-methyl-2-pyridinyl)-3-methyl-5-nitrobenzamide
CID 115681603
3-bromo-5-methyl-N-(5-propyl-1H-pyrazol-3-yl)benzamide
CID 104853008
3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 115744337
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
4-(dimethylamino)-N-(5-ethyl-1H-pyrazol-3-yl)benzamide
CID 47423237
3-bromo-N-(5-ethyl-1H-pyrazol-3-yl)benzamide
CID 47423213
5-bromo-N-(5-ethyl-1H-pyrazol-3-yl)pyridine-3-carboxamide
CID 47423228

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide (CID 47429735) is N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide is CCc1cc(NC(=O)c2cc(C)cc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide?
The InChIKey is OKGPSMVQAXSFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-10-7-12(16-15-10)14-13(18)9-4-8(2)5-11(6-9)17(19)20/h4-7H,3H2,1-2H3,(H2,14,15,16,18).
What are the key properties of N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide?
N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 47429735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).