ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate

C21H19N4O6+ — CID 5063542

IUPACethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n[nH]c1C
InChIInChI=1S/C21H18N4O6/c1-3-31-21(28)18-13(2)22-23-19(18)20(27)15-8-10-24(11-9-15)12-17(26)14-4-6-16(7-5-14)25(29)30/h4-11H,3,12H2,1-2H3/p+1
InChIKeyIGQRZGWOXFBBKX-UHFFFAOYSA-O
MW423.41 g/mol
LogP2.20
Rot. Bonds8

About ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate (PubChem CID 5063542) has the molecular formula C21H19N4O6+ and a molecular weight of 423.41 g/mol. Its IUPAC name is ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate
PubChem CID5063542
Molecular FormulaC21H19N4O6+
Molecular Weight423.41 g/mol
Exact Mass423.13
IUPAC Nameethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n[nH]c1C
InChIInChI=1S/C21H18N4O6/c1-3-31-21(28)18-13(2)22-23-19(18)20(27)15-8-10-24(11-9-15)12-17(26)14-4-6-16(7-5-14)25(29)30/h4-11H,3,12H2,1-2H3/p+1
InChIKeyIGQRZGWOXFBBKX-UHFFFAOYSA-O
XLogP2.20
TPSA136.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585630
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate (CID 5063542) is ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(=O)c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate?
The InChIKey is IGQRZGWOXFBBKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O6/c1-3-31-21(28)18-13(2)22-23-19(18)20(27)15-8-10-24(11-9-15)12-17(26)14-4-6-16(7-5-14)25(29)30/h4-11H,3,12H2,1-2H3/p+1.
What are the key properties of ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate has a molecular weight of 423.41 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 5063542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).