5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

C21H23ClN4OS — CID 18270741

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 18270741) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
• PubChem CID: 18270741
• Molecular Formula: C21H23ClN4OS
• Molecular Weight: 414.96 g/mol
• Exact Mass: 414.13
• IUPAC Name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc4c(s3)CC(C)CC4)c2Cl)cc1
• InChI: InChI=1S/C21H23ClN4OS/c1-12-4-7-15(8-5-12)11-26-19(22)18(14(3)25-26)20(27)24-21-23-16-9-6-13(2)10-17(16)28-21/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,23,24,27)
• InChIKey: YFKBEPMXUPJVPG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (CID 18270741) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc4c(s3)CC(C)CC4)c2Cl)cc1.

What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?

The InChIKey is YFKBEPMXUPJVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-12-4-7-15(8-5-12)11-26-19(22)18(14(3)25-26)20(27)24-21-23-16-9-6-13(2)10-17(16)28-21/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,23,24,27).

What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 18270741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).