6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C22H25F3N4O3 — CID 55395574

IUPAC6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC3CCCO3)CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3/c1-15-13-19(30)20(26-29(15)18-7-3-2-6-17(18)22(23,24)25)21(31)28-10-8-27(9-11-28)14-16-5-4-12-32-16/h2-3,6-7,13,16H,4-5,8-12,14H2,1H3
InChIKeyGADOETNJZZNRJQ-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.50
Rot. Bonds4

About 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 55395574) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID55395574
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC3CCCO3)CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3/c1-15-13-19(30)20(26-29(15)18-7-3-2-6-17(18)22(23,24)25)21(31)28-10-8-27(9-11-28)14-16-5-4-12-32-16/h2-3,6-7,13,16H,4-5,8-12,14H2,1H3
InChIKeyGADOETNJZZNRJQ-UHFFFAOYSA-N
XLogP2.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 55395574) is 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(CC3CCCO3)CC2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is GADOETNJZZNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-15-13-19(30)20(26-29(15)18-7-3-2-6-17(18)22(23,24)25)21(31)28-10-8-27(9-11-28)14-16-5-4-12-32-16/h2-3,6-7,13,16H,4-5,8-12,14H2,1H3.
What are the key properties of 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 450.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 55395574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).