12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C26H23BrN6O3S — CID 136637228

About 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 136637228) has the molecular formula C26H23BrN6O3S and a molecular weight of 579.48 g/mol. Its IUPAC name is 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

• Compound Name: 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
• PubChem CID: 136637228
• Molecular Formula: C26H23BrN6O3S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.07
• IUPAC Name: 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
• SMILES: COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCC4)cc1
• InChI: InChI=1S/C26H23BrN6O3S/c1-36-18-11-7-16(8-12-18)22-13-20(15-5-9-17(27)10-6-15)31-33(22)23(34)14-37-26-30-29-25-28-24(35)19-3-2-4-21(19)32(25)26/h5-12,22H,2-4,13-14H2,1H3,(H,28,29,35)
• InChIKey: DBAAJMUPPKNWOF-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?

The IUPAC name of 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 136637228) is 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

What is the SMILES notation for 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?

The canonical SMILES for 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCC4)cc1.

What is the InChIKey of 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?

The InChIKey is DBAAJMUPPKNWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O3S/c1-36-18-11-7-16(8-12-18)22-13-20(15-5-9-17(27)10-6-15)31-33(22)23(34)14-37-26-30-29-25-28-24(35)19-3-2-4-21(19)32(25)26/h5-12,22H,2-4,13-14H2,1H3,(H,28,29,35).

What are the key properties of 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?

12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 579.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 136637228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).