5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide

C25H21N5O2S — CID 138748014

About 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide

5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide (PubChem CID 138748014) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
• PubChem CID: 138748014
• Molecular Formula: C25H21N5O2S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.14
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1
• InChI: InChI=1S/C25H21N5O2S/c1-3-32-19-10-8-18(9-11-19)28-25(31)21-14-22(17-7-12-20-23(13-17)33-15-26-20)30(29-21)24-6-4-5-16(2)27-24/h4-15H,3H2,1-2H3,(H,28,31)
• InChIKey: SXOZJVGRJPOXRF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide (CID 138748014) is 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide is CCOc1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?

The InChIKey is SXOZJVGRJPOXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-3-32-19-10-8-18(9-11-19)28-25(31)21-14-22(17-7-12-20-23(13-17)33-15-26-20)30(29-21)24-6-4-5-16(2)27-24/h4-15H,3H2,1-2H3,(H,28,31).

What are the key properties of 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?

5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide is sourced from PubChem (CID 138748014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).