1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one

C19H10BrF3N4O2 — CID 53135345

IUPAC1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H10BrF3N4O2/c20-13-5-2-6-14(10-13)27-8-7-15(28)16(25-27)18-24-17(26-29-18)11-3-1-4-12(9-11)19(21,22)23/h1-10H
InChIKeyNUAMZZHQZVPAGM-UHFFFAOYSA-N
MW463.21 g/mol
LogP4.73
Rot. Bonds3

About 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one

1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one (PubChem CID 53135345) has the molecular formula C19H10BrF3N4O2 and a molecular weight of 463.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
PubChem CID53135345
Molecular FormulaC19H10BrF3N4O2
Molecular Weight463.21 g/mol
Exact Mass461.99
IUPAC Name1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H10BrF3N4O2/c20-13-5-2-6-14(10-13)27-8-7-15(28)16(25-27)18-24-17(26-29-18)11-3-1-4-12(9-11)19(21,22)23/h1-10H
InChIKeyNUAMZZHQZVPAGM-UHFFFAOYSA-N
XLogP4.73
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
CID 50840776
1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
CID 53135346
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one
CID 53135243
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyridazin-4-one
CID 50840730
3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
3-[3-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-chlorophenyl)pyridazin-4-one
CID 53135329
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928433
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The IUPAC name of 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one (CID 53135345) is 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one is O=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The InChIKey is NUAMZZHQZVPAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrF3N4O2/c20-13-5-2-6-14(10-13)27-8-7-15(28)16(25-27)18-24-17(26-29-18)11-3-1-4-12(9-11)19(21,22)23/h1-10H.
What are the key properties of 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one has a molecular weight of 463.21 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one is sourced from PubChem (CID 53135345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).