5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide

C27H30ClN5O3S — CID 3172966

About 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide

5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 3172966) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
• PubChem CID: 3172966
• Molecular Formula: C27H30ClN5O3S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.18
• IUPAC Name: 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
• SMILES: COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)c1
• InChI: InChI=1S/C27H30ClN5O3S/c1-18-24(25(28)33(30-18)19-10-7-6-8-11-19)26(34)32(15-9-14-31(2)3)27-29-22(17-37-27)21-16-20(35-4)12-13-23(21)36-5/h6-8,10-13,16-17H,9,14-15H2,1-5H3
• InChIKey: YJBVBFSXEURQIM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 3172966) is 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide is COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)c1.

What is the InChIKey of 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?

The InChIKey is YJBVBFSXEURQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-18-24(25(28)33(30-18)19-10-7-6-8-11-19)26(34)32(15-9-14-31(2)3)27-29-22(17-37-27)21-16-20(35-4)12-13-23(21)36-5/h6-8,10-13,16-17H,9,14-15H2,1-5H3.

What are the key properties of 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?

5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 540.09 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 3172966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).