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

C19H10BrF3N4O3 — CID 53135346

IUPAC1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C19H10BrF3N4O3/c20-12-2-1-3-13(10-12)27-9-8-15(28)16(25-27)18-24-17(26-30-18)11-4-6-14(7-5-11)29-19(21,22)23/h1-10H
InChIKeyCFARZNQOVDTSBV-UHFFFAOYSA-N
MW479.21 g/mol
LogP4.61
Rot. Bonds4

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

1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one (PubChem CID 53135346) has the molecular formula C19H10BrF3N4O3 and a molecular weight of 479.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
PubChem CID53135346
Molecular FormulaC19H10BrF3N4O3
Molecular Weight479.21 g/mol
Exact Mass477.99
IUPAC Name1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C19H10BrF3N4O3/c20-12-2-1-3-13(10-12)27-9-8-15(28)16(25-27)18-24-17(26-30-18)11-4-6-14(7-5-11)29-19(21,22)23/h1-10H
InChIKeyCFARZNQOVDTSBV-UHFFFAOYSA-N
XLogP4.61
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The IUPAC name of 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one (CID 53135346) is 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one is O=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The InChIKey is CFARZNQOVDTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrF3N4O3/c20-12-2-1-3-13(10-12)27-9-8-15(28)16(25-27)18-24-17(26-30-18)11-4-6-14(7-5-11)29-19(21,22)23/h1-10H.
What are the key properties of 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one has a molecular weight of 479.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one is sourced from PubChem (CID 53135346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).