N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

C20H13ClF4N4O4 — CID 175582849

IUPACN-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H13ClF4N4O4/c1-10(12-8-11(29(32)33)9-13(18(12)21)20(23,24)25)26-19(31)15-6-7-17(30)28(27-15)16-5-3-2-4-14(16)22/h2-10H,1H3,(H,26,31)
InChIKeyZGSBMPHRBFNMGN-UHFFFAOYSA-N
MW484.79 g/mol
LogP4.44
Rot. Bonds5

About N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 175582849) has the molecular formula C20H13ClF4N4O4 and a molecular weight of 484.79 g/mol. Its IUPAC name is N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID175582849
Molecular FormulaC20H13ClF4N4O4
Molecular Weight484.79 g/mol
Exact Mass484.06
IUPAC NameN-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H13ClF4N4O4/c1-10(12-8-11(29(32)33)9-13(18(12)21)20(23,24)25)26-19(31)15-6-7-17(30)28(27-15)16-5-3-2-4-14(16)22/h2-10H,1H3,(H,26,31)
InChIKeyZGSBMPHRBFNMGN-UHFFFAOYSA-N
XLogP4.44
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.79
LogP ≤ 54.44
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

1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 172536168
N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473627
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534
methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
CID 167473643
1-(2-fluorophenyl)-6-oxo-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]pyridazine-3-carboxamide
CID 175583321
4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583139
2-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]pentanoic acid
CID 120534639
N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473502
N-[1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583268
N-[1-(2-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17429467
N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 99635015

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 175582849) is N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is CC(NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is ZGSBMPHRBFNMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O4/c1-10(12-8-11(29(32)33)9-13(18(12)21)20(23,24)25)26-19(31)15-6-7-17(30)28(27-15)16-5-3-2-4-14(16)22/h2-10H,1H3,(H,26,31).
What are the key properties of N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 484.79 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175582849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).