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

C12H11ClN4O3 — CID 115640654

IUPAC3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
SMILESCCc1cc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H11ClN4O3/c1-2-9-6-11(16-15-9)14-12(18)7-3-8(13)5-10(4-7)17(19)20/h3-6H,2H2,1H3,(H2,14,15,16,18)
InChIKeyYOJHMZYSOCZJFT-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.79
Rot. Bonds4

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

3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide (PubChem CID 115640654) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
PubChem CID115640654
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
SMILESCCc1cc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H11ClN4O3/c1-2-9-6-11(16-15-9)14-12(18)7-3-8(13)5-10(4-7)17(19)20/h3-6H,2H2,1H3,(H2,14,15,16,18)
InChIKeyYOJHMZYSOCZJFT-UHFFFAOYSA-N
XLogP2.79
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.79
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

N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide
CID 47429735
3-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-5-nitrobenzamide
CID 115692475
3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 47429652
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 104817535
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 78995321
N-(5-ethyl-1H-pyrazol-3-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115609335
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-fluorobenzamide
CID 113263522
3-amino-4,5-dichloro-N-(5-ethyl-1H-pyrazol-3-yl)benzamide
CID 104616057
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
N-(5-ethyl-1H-pyrazol-3-yl)-2-methoxy-4-nitrobenzamide
CID 104783753
3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 115744337
1-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-4-nitropyrazole-5-carboxamide
CID 86790322

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide (CID 115640654) is 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide is CCc1cc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The InChIKey is YOJHMZYSOCZJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-9-6-11(16-15-9)14-12(18)7-3-8(13)5-10(4-7)17(19)20/h3-6H,2H2,1H3,(H2,14,15,16,18).
What are the key properties of 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 115640654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).