(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C20H14F3N3O5 — CID 27971219

IUPAC(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N3O5/c1-12-8-17(27)18(19(28)31-11-13-4-2-7-16(9-13)26(29)30)24-25(12)15-6-3-5-14(10-15)20(21,22)23/h2-10H,11H2,1H3
InChIKeyJILDMWGCKMWXAR-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.82
Rot. Bonds5

About (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 27971219) has the molecular formula C20H14F3N3O5 and a molecular weight of 433.34 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID27971219
Molecular FormulaC20H14F3N3O5
Molecular Weight433.34 g/mol
Exact Mass433.09
IUPAC Name(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N3O5/c1-12-8-17(27)18(19(28)31-11-13-4-2-7-16(9-13)26(29)30)24-25(12)15-6-3-5-14(10-15)20(21,22)23/h2-10H,11H2,1H3
InChIKeyJILDMWGCKMWXAR-UHFFFAOYSA-N
XLogP3.82
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
2-pyrazol-1-ylethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55973771
2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55394146
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 41365851
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16571689
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579065
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245901

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 27971219) is (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is JILDMWGCKMWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O5/c1-12-8-17(27)18(19(28)31-11-13-4-2-7-16(9-13)26(29)30)24-25(12)15-6-3-5-14(10-15)20(21,22)23/h2-10H,11H2,1H3.
What are the key properties of (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 433.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 27971219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).