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

C14H13F3N2O2 — CID 167173466

IUPAC2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(C)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C14H13F3N2O2/c1-9-7-18-19(13(20)12(9)14(15,16)17)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3
InChIKeyBRFHXFAZXWBDON-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.63
Rot. Bonds3

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

2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 167173466) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID167173466
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(C)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C14H13F3N2O2/c1-9-7-18-19(13(20)12(9)14(15,16)17)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3
InChIKeyBRFHXFAZXWBDON-UHFFFAOYSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(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 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one (CID 167173466) is 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(Cn2ncc(C)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is BRFHXFAZXWBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-7-18-19(13(20)12(9)14(15,16)17)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one?
2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 298.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167173466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).