ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate

C13H10N4O8 — CID 45034972

IUPACethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O8/c1-2-25-13(20)10-6-11(18)14-15(10)12(19)7-3-8(16(21)22)5-9(4-7)17(23)24/h3-6H,2H2,1H3,(H,14,18)
InChIKeyJJRCMZBEUBAFFC-UHFFFAOYSA-N
MW350.24 g/mol
LogP0.86
Rot. Bonds5

About ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate

ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 45034972) has the molecular formula C13H10N4O8 and a molecular weight of 350.24 g/mol. Its IUPAC name is ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID45034972
Molecular FormulaC13H10N4O8
Molecular Weight350.24 g/mol
Exact Mass350.05
IUPAC Nameethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O8/c1-2-25-13(20)10-6-11(18)14-15(10)12(19)7-3-8(16(21)22)5-9(4-7)17(23)24/h3-6H,2H2,1H3,(H,14,18)
InChIKeyJJRCMZBEUBAFFC-UHFFFAOYSA-N
XLogP0.86
TPSA167.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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ethyl 3-nitro-5-(3-oxopropyl)benzoate
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CID 12723173
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
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ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
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ethyl 2,3-dimethyl-5-nitrobenzoate
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ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
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ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate (CID 45034972) is ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(=O)[nH]n1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is JJRCMZBEUBAFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O8/c1-2-25-13(20)10-6-11(18)14-15(10)12(19)7-3-8(16(21)22)5-9(4-7)17(23)24/h3-6H,2H2,1H3,(H,14,18).
What are the key properties of ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 350.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 45034972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).