ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate

C16H14F5N3O4 — CID 56981405

IUPACethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN=C(C(F)(F)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14F5N3O4/c1-3-28-14(25)11-8(2)22-23-13(15(17,18)16(19,20)21)12(11)9-5-4-6-10(7-9)24(26)27/h4-7,11-12H,3H2,1-2H3
InChIKeyAAIFXGBKKOLYKX-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.89
Rot. Bonds5

About ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate

ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate (PubChem CID 56981405) has the molecular formula C16H14F5N3O4 and a molecular weight of 407.30 g/mol. Its IUPAC name is ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate
PubChem CID56981405
Molecular FormulaC16H14F5N3O4
Molecular Weight407.30 g/mol
Exact Mass407.09
IUPAC Nameethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN=C(C(F)(F)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14F5N3O4/c1-3-28-14(25)11-8(2)22-23-13(15(17,18)16(19,20)21)12(11)9-5-4-6-10(7-9)24(26)27/h4-7,11-12H,3H2,1-2H3
InChIKeyAAIFXGBKKOLYKX-UHFFFAOYSA-N
XLogP3.89
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate (CID 56981405) is ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate is CCOC(=O)C1C(C)=NN=C(C(F)(F)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is AAIFXGBKKOLYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O4/c1-3-28-14(25)11-8(2)22-23-13(15(17,18)16(19,20)21)12(11)9-5-4-6-10(7-9)24(26)27/h4-7,11-12H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate?
ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 407.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 56981405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).