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

C20H19F3N4S — CID 136639923

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

1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 136639923) has the molecular formula C20H19F3N4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

• Compound Name: 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
• PubChem CID: 136639923
• Molecular Formula: C20H19F3N4S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.13
• IUPAC Name: 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
• SMILES: Cc1cc(C(F)(F)F)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/C20H19F3N4S/c1-12-11-13(20(21,22)23)6-7-14(12)18-16-17(15-5-3-4-8-24-15)26-27(2)19(16)25-9-10-28-18/h3-8,11,18,25H,9-10H2,1-2H3
• InChIKey: KCMWUWRJHUYQOQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 136639923) is 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

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

The canonical SMILES for 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is Cc1cc(C(F)(F)F)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.

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

The InChIKey is KCMWUWRJHUYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4S/c1-12-11-13(20(21,22)23)6-7-14(12)18-16-17(15-5-3-4-8-24-15)26-27(2)19(16)25-9-10-28-18/h3-8,11,18,25H,9-10H2,1-2H3.

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

1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 404.46 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 136639923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).