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

C19H19ClN4S — CID 136639951

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

4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine (PubChem CID 136639951) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine.

Molecular Properties

• Compound Name: 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
• PubChem CID: 136639951
• Molecular Formula: C19H19ClN4S
• Molecular Weight: 370.91 g/mol
• Exact Mass: 370.10
• IUPAC Name: 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
• SMILES: Cc1cc(Cl)ccc1C1SCCNc2nn(C)c(-c3ccccn3)c21
• InChI: InChI=1S/C19H19ClN4S/c1-12-11-13(20)6-7-14(12)18-16-17(15-5-3-4-8-21-15)24(2)23-19(16)22-9-10-25-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,23)
• InChIKey: YBUPSEGAZUJWDB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.91
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine (CID 136639951) is 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine.

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

The canonical SMILES for 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine is Cc1cc(Cl)ccc1C1SCCNc2nn(C)c(-c3ccccn3)c21.

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

The InChIKey is YBUPSEGAZUJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-12-11-13(20)6-7-14(12)18-16-17(15-5-3-4-8-21-15)24(2)23-19(16)22-9-10-25-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,23).

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

4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine has a molecular weight of 370.91 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine is sourced from PubChem (CID 136639951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).