(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C22H27F3N4OS — CID 171613794

About (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 171613794) has the molecular formula C22H27F3N4OS and a molecular weight of 452.55 g/mol. Its IUPAC name is (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 171613794
• Molecular Formula: C22H27F3N4OS
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.19
• IUPAC Name: (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• SMILES: CSN1CCCc2c(c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn2C)C1
• InChI: InChI=1S/C22H27F3N4OS/c1-27-19-8-5-11-29(31-2)14-17(19)20(26-27)21(30)28-12-9-15(10-13-28)16-6-3-4-7-18(16)22(23,24)25/h3-4,6-7,15H,5,8-14H2,1-2H3
• InChIKey: HJTOCSHDHIWKOW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 171613794) is (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CSN1CCCc2c(c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn2C)C1.

What is the InChIKey of (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is HJTOCSHDHIWKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4OS/c1-27-19-8-5-11-29(31-2)14-17(19)20(26-27)21(30)28-12-9-15(10-13-28)16-6-3-4-7-18(16)22(23,24)25/h3-4,6-7,15H,5,8-14H2,1-2H3.

What are the key properties of (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 452.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 171613794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).