4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C19H18ClFN4S — CID 136640031

About 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 136640031) has the molecular formula C19H18ClFN4S and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

• Compound Name: 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
• PubChem CID: 136640031
• Molecular Formula: C19H18ClFN4S
• Molecular Weight: 388.90 g/mol
• Exact Mass: 388.09
• IUPAC Name: 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
• SMILES: Cn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(Cl)cc1CF
• InChI: InChI=1S/C19H18ClFN4S/c1-25-19-16(17(24-25)15-4-2-3-7-22-15)18(26-9-8-23-19)14-6-5-13(20)10-12(14)11-21/h2-7,10,18,23H,8-9,11H2,1H3
• InChIKey: HTHXXGLGRPKETC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

The IUPAC name of 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 136640031) is 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

What is the SMILES notation for 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

The canonical SMILES for 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is Cn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(Cl)cc1CF.

What is the InChIKey of 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

The InChIKey is HTHXXGLGRPKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4S/c1-25-19-16(17(24-25)15-4-2-3-7-22-15)18(26-9-8-23-19)14-6-5-13(20)10-12(14)11-21/h2-7,10,18,23H,8-9,11H2,1H3.

What are the key properties of 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 388.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 136640031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).