4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one

C13H8Cl3F3N2O — CID 18406414

IUPAC4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)cnn(Cc2cc(Cl)cc(Cl)c2Cl)c1=O
InChIInChI=1S/C13H8Cl3F3N2O/c1-6-9(13(17,18)19)4-20-21(12(6)22)5-7-2-8(14)3-10(15)11(7)16/h2-4H,5H2,1H3
InChIKeyDCVUFHAIBUFYCI-UHFFFAOYSA-N
MW371.57 g/mol
LogP4.58
Rot. Bonds2

About 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one

4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 18406414) has the molecular formula C13H8Cl3F3N2O and a molecular weight of 371.57 g/mol. Its IUPAC name is 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID18406414
Molecular FormulaC13H8Cl3F3N2O
Molecular Weight371.57 g/mol
Exact Mass369.97
IUPAC Name4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)cnn(Cc2cc(Cl)cc(Cl)c2Cl)c1=O
InChIInChI=1S/C13H8Cl3F3N2O/c1-6-9(13(17,18)19)4-20-21(12(6)22)5-7-2-8(14)3-10(15)11(7)16/h2-4H,5H2,1H3
InChIKeyDCVUFHAIBUFYCI-UHFFFAOYSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)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-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one (CID 18406414) is 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one is Cc1c(C(F)(F)F)cnn(Cc2cc(Cl)cc(Cl)c2Cl)c1=O.
What is the InChIKey of 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is DCVUFHAIBUFYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3F3N2O/c1-6-9(13(17,18)19)4-20-21(12(6)22)5-7-2-8(14)3-10(15)11(7)16/h2-4H,5H2,1H3.
What are the key properties of 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one?
4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 371.57 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,3,5-trichlorophenyl)methyl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 18406414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).