5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one

C23H21F3N4O3 — CID 18568899

IUPAC5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O3/c1-33-19-15-20(31)30(17-7-3-2-4-8-17)27-21(19)22(32)29-12-10-28(11-13-29)18-9-5-6-16(14-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3
InChIKeyVFGWVXMWJYSVTF-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.22
Rot. Bonds4

About 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one

5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one (PubChem CID 18568899) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one
PubChem CID18568899
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O3/c1-33-19-15-20(31)30(17-7-3-2-4-8-17)27-21(19)22(32)29-12-10-28(11-13-29)18-9-5-6-16(14-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3
InChIKeyVFGWVXMWJYSVTF-UHFFFAOYSA-N
XLogP3.22
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one (CID 18568899) is 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one is COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one?
The InChIKey is VFGWVXMWJYSVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-33-19-15-20(31)30(17-7-3-2-4-8-17)27-21(19)22(32)29-12-10-28(11-13-29)18-9-5-6-16(14-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one?
5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one has a molecular weight of 458.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 18568899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).