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

C22H18F3N3O2 — CID 43052359

IUPAC6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESC=CCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O)c1ccccc1
InChIInChI=1S/C22H18F3N3O2/c1-3-12-27(17-9-5-4-6-10-17)21(30)20-19(29)13-15(2)28(26-20)18-11-7-8-16(14-18)22(23,24)25/h3-11,13-14H,1,12H2,2H3
InChIKeyGRTPGVGXCKGWSB-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.39
Rot. Bonds5

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

6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 43052359) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID43052359
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESC=CCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O)c1ccccc1
InChIInChI=1S/C22H18F3N3O2/c1-3-12-27(17-9-5-4-6-10-17)21(30)20-19(29)13-15(2)28(26-20)18-11-7-8-16(14-18)22(23,24)25/h3-11,13-14H,1,12H2,2H3
InChIKeyGRTPGVGXCKGWSB-UHFFFAOYSA-N
XLogP4.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 43052359) is 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is C=CCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O)c1ccccc1.
What is the InChIKey of 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is GRTPGVGXCKGWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-3-12-27(17-9-5-4-6-10-17)21(30)20-19(29)13-15(2)28(26-20)18-11-7-8-16(14-18)22(23,24)25/h3-11,13-14H,1,12H2,2H3.
What are the key properties of 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 43052359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).