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

C21H16ClF3N4O2 — CID 126666127

IUPAC7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(-c3cc(C(F)(F)F)ccc3N)nn(C(C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C21H16ClF3N4O2/c1-10-17-19(31-28-10)18(15-9-13(21(23,24)25)5-8-16(15)26)27-29(20(17)30)11(2)12-3-6-14(22)7-4-12/h3-9,11H,26H2,1-2H3
InChIKeyKKVHYQLBDAWRPI-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.22
Rot. Bonds3

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

7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666127) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666127
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(-c3cc(C(F)(F)F)ccc3N)nn(C(C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C21H16ClF3N4O2/c1-10-17-19(31-28-10)18(15-9-13(21(23,24)25)5-8-16(15)26)27-29(20(17)30)11(2)12-3-6-14(22)7-4-12/h3-9,11H,26H2,1-2H3
InChIKeyKKVHYQLBDAWRPI-UHFFFAOYSA-N
XLogP5.22
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.22
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-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666127) is 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(-c3cc(C(F)(F)F)ccc3N)nn(C(C)c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is KKVHYQLBDAWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-10-17-19(31-28-10)18(15-9-13(21(23,24)25)5-8-16(15)26)27-29(20(17)30)11(2)12-3-6-14(22)7-4-12/h3-9,11H,26H2,1-2H3.
What are the key properties of 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 448.83 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).