6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C20H15F3N4O4 — CID 55798724

IUPAC6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccccc2[N+](=O)[O-])nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H15F3N4O4/c1-12-10-17(28)18(19(29)24-11-13-6-2-4-8-15(13)27(30)31)25-26(12)16-9-5-3-7-14(16)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)
InChIKeyZUDQLMFNPISKCX-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.40
Rot. Bonds5

About 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55798724) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55798724
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC Name6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccccc2[N+](=O)[O-])nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H15F3N4O4/c1-12-10-17(28)18(19(29)24-11-13-6-2-4-8-15(13)27(30)31)25-26(12)16-9-5-3-7-14(16)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)
InChIKeyZUDQLMFNPISKCX-UHFFFAOYSA-N
XLogP3.40
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(furan-2-ylmethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8867854
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 48731183
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60605761
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
CID 30886860
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
CID 119187422
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55798724) is 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCc2ccccc2[N+](=O)[O-])nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is ZUDQLMFNPISKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4/c1-12-10-17(28)18(19(29)24-11-13-6-2-4-8-15(13)27(30)31)25-26(12)16-9-5-3-7-14(16)20(21,22)23/h2-10H,11H2,1H3,(H,24,29).
What are the key properties of 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55798724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).