4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one

C19H17F3N2O2 — CID 143126983

IUPAC4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one
SMILESCc1c(C#Cc2ccc(C(F)(F)F)cc2)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C19H17F3N2O2/c1-13-15(8-5-14-6-9-16(10-7-14)19(20,21)22)12-23-24(18(13)25)17-4-2-3-11-26-17/h6-7,9-10,12,17H,2-4,11H2,1H3
InChIKeyHCYMAOUUMZPKRT-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.67
Rot. Bonds1

About 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one

4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one (PubChem CID 143126983) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one.

Molecular Properties

Compound Name4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one
PubChem CID143126983
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one
SMILESCc1c(C#Cc2ccc(C(F)(F)F)cc2)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C19H17F3N2O2/c1-13-15(8-5-14-6-9-16(10-7-14)19(20,21)22)12-23-24(18(13)25)17-4-2-3-11-26-17/h6-7,9-10,12,17H,2-4,11H2,1H3
InChIKeyHCYMAOUUMZPKRT-UHFFFAOYSA-N
XLogP3.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-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 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
The IUPAC name of 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one (CID 143126983) is 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one.
What is the SMILES notation for 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
The canonical SMILES for 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one is Cc1c(C#Cc2ccc(C(F)(F)F)cc2)cnn(C2CCCCO2)c1=O.
What is the InChIKey of 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
The InChIKey is HCYMAOUUMZPKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-13-15(8-5-14-6-9-16(10-7-14)19(20,21)22)12-23-24(18(13)25)17-4-2-3-11-26-17/h6-7,9-10,12,17H,2-4,11H2,1H3.
What are the key properties of 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one has a molecular weight of 362.35 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one is sourced from PubChem (CID 143126983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).