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

C21H19ClN4OS — CID 2556257

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

5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 2556257) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 2556257
• Molecular Formula: C21H19ClN4OS
• Molecular Weight: 410.93 g/mol
• Exact Mass: 410.10
• IUPAC Name: 5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4nc(C)sc4c3)c2Cl)cc1
• InChI: InChI=1S/C21H19ClN4OS/c1-12-4-6-15(7-5-12)11-26-20(22)19(13(2)25-26)21(27)24-16-8-9-17-18(10-16)28-14(3)23-17/h4-10H,11H2,1-3H3,(H,24,27)
• InChIKey: GXFKKMYRYDXOBK-UHFFFAOYSA-N
• XLogP: 5.37
• 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	410.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 2556257) is 5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4nc(C)sc4c3)c2Cl)cc1.

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

The InChIKey is GXFKKMYRYDXOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-12-4-6-15(7-5-12)11-26-20(22)19(13(2)25-26)21(27)24-16-8-9-17-18(10-16)28-14(3)23-17/h4-10H,11H2,1-3H3,(H,24,27).

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

5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 5.37, 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-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 2556257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).