N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide

C25H28ClN5OS — CID 43962587

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 43962587) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
• PubChem CID: 43962587
• Molecular Formula: C25H28ClN5OS
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cnn(-c2ccccc2)c1C)c1nc2c(C)c(Cl)ccc2s1
• InChI: InChI=1S/C25H28ClN5OS/c1-5-29(6-2)14-15-30(25-28-23-17(3)21(26)12-13-22(23)33-25)24(32)20-16-27-31(18(20)4)19-10-8-7-9-11-19/h7-13,16H,5-6,14-15H2,1-4H3
• InChIKey: JHWZOCXILSLWCZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 43962587) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

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

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide is CCN(CC)CCN(C(=O)c1cnn(-c2ccccc2)c1C)c1nc2c(C)c(Cl)ccc2s1.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide?

The InChIKey is JHWZOCXILSLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-5-29(6-2)14-15-30(25-28-23-17(3)21(26)12-13-22(23)33-25)24(32)20-16-27-31(18(20)4)19-10-8-7-9-11-19/h7-13,16H,5-6,14-15H2,1-4H3.

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 43962587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).