4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C32H24BrN7O3S — CID 166347937

About 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 166347937) has the molecular formula C32H24BrN7O3S and a molecular weight of 666.56 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 166347937
• Molecular Formula: C32H24BrN7O3S
• Molecular Weight: 666.56 g/mol
• Exact Mass: 665.08
• IUPAC Name: 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(-n2c(SCc3nnc(-c4cc(O)c5ccccc5c4)o3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H24BrN7O3S/c1-19-28(31(42)40(38(19)2)22-11-4-3-5-12-22)39-29(24-14-8-9-15-25(24)33)35-37-32(39)44-18-27-34-36-30(43-27)21-16-20-10-6-7-13-23(20)26(41)17-21/h3-17,41H,18H2,1-2H3
• InChIKey: XEUIPJKLXSVVIG-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 116.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.56
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 166347937) is 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2c(SCc3nnc(-c4cc(O)c5ccccc5c4)o3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is XEUIPJKLXSVVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN7O3S/c1-19-28(31(42)40(38(19)2)22-11-4-3-5-12-22)39-29(24-14-8-9-15-25(24)33)35-37-32(39)44-18-27-34-36-30(43-27)21-16-20-10-6-7-13-23(20)26(41)17-21/h3-17,41H,18H2,1-2H3.

What are the key properties of 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 666.56 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-bromophenyl)-5-[[5-(4-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 166347937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).