4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C32H28BrN7O2S — CID 166353715

About 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 166353715) has the molecular formula C32H28BrN7O2S and a molecular weight of 654.59 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 166353715
• Molecular Formula: C32H28BrN7O2S
• Molecular Weight: 654.59 g/mol
• Exact Mass: 653.12
• IUPAC Name: 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(-n2c(SCC(=O)N3CCc4[nH]c5ccccc5c4C3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H28BrN7O2S/c1-20-29(31(42)40(37(20)2)21-10-4-3-5-11-21)39-30(23-13-6-8-14-25(23)33)35-36-32(39)43-19-28(41)38-17-16-27-24(18-38)22-12-7-9-15-26(22)34-27/h3-15,34H,16-19H2,1-2H3
• InChIKey: WSKZENHQRPMTQN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 93.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 166353715) is 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2c(SCC(=O)N3CCc4[nH]c5ccccc5c4C3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is WSKZENHQRPMTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN7O2S/c1-20-29(31(42)40(37(20)2)21-10-4-3-5-11-21)39-30(23-13-6-8-14-25(23)33)35-36-32(39)43-19-28(41)38-17-16-27-24(18-38)22-12-7-9-15-26(22)34-27/h3-15,34H,16-19H2,1-2H3.

What are the key properties of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 654.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 166353715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).