7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

C21H17F3N4O2 — CID 126665915

IUPAC7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1ccc(N)cc1-c1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)c2c(C)noc12
InChIInChI=1S/C21H17F3N4O2/c1-11-3-8-15(25)9-16(11)18-19-17(12(2)27-30-19)20(29)28(26-18)10-13-4-6-14(7-5-13)21(22,23)24/h3-9H,10,25H2,1-2H3
InChIKeyODOFURQPENTFKR-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.32
Rot. Bonds3

About 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126665915) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126665915
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1ccc(N)cc1-c1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)c2c(C)noc12
InChIInChI=1S/C21H17F3N4O2/c1-11-3-8-15(25)9-16(11)18-19-17(12(2)27-30-19)20(29)28(26-18)10-13-4-6-14(7-5-13)21(22,23)24/h3-9H,10,25H2,1-2H3
InChIKeyODOFURQPENTFKR-UHFFFAOYSA-N
XLogP4.32
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126665915) is 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1ccc(N)cc1-c1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)c2c(C)noc12.
What is the InChIKey of 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is ODOFURQPENTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-11-3-8-15(25)9-16(11)18-19-17(12(2)27-30-19)20(29)28(26-18)10-13-4-6-14(7-5-13)21(22,23)24/h3-9H,10,25H2,1-2H3.
What are the key properties of 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 414.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126665915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).