5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide

C25H18BrClF13N5OS — CID 129283673

About 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide

5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide (PubChem CID 129283673) has the molecular formula C25H18BrClF13N5OS and a molecular weight of 798.85 g/mol. Its IUPAC name is 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
• PubChem CID: 129283673
• Molecular Formula: C25H18BrClF13N5OS
• Molecular Weight: 798.85 g/mol
• Exact Mass: 796.99
• IUPAC Name: 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
• SMILES: Cn1nc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
• InChI: InChI=1S/C25H18BrClF13N5OS/c1-44-19(45-10-12(9-41-45)11-2-5-15(27)14(8-11)17(46)42-13-3-4-13)16(26)18(43-44)47-7-6-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h2,5,8-10,13H,3-4,6-7H2,1H3,(H,42,46)
• InChIKey: QAULHMDVNKHQCS-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.85
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

The IUPAC name of 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide (CID 129283673) is 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide.

What is the SMILES notation for 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

The canonical SMILES for 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide is Cn1nc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.

What is the InChIKey of 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

The InChIKey is QAULHMDVNKHQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClF13N5OS/c1-44-19(45-10-12(9-41-45)11-2-5-15(27)14(8-11)17(46)42-13-3-4-13)16(26)18(43-44)47-7-6-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h2,5,8-10,13H,3-4,6-7H2,1H3,(H,42,46).

What are the key properties of 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide has a molecular weight of 798.85 g/mol, XLogP of 8.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 129283673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).