methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C24H25F6N5O3S — CID 10460804

About methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 10460804) has the molecular formula C24H25F6N5O3S and a molecular weight of 577.55 g/mol. Its IUPAC name is methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 10460804
• Molecular Formula: C24H25F6N5O3S
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.16
• IUPAC Name: methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• SMILES: CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(C(=O)OC)s2)c1C(F)(F)F
• InChI: InChI=1S/C24H25F6N5O3S/c1-4-34(5-2)11-7-10-31-20(36)16-13-32-35(19(16)24(28,29)30)22-33-17(18(39-22)21(37)38-3)14-8-6-9-15(12-14)23(25,26)27/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,31,36)
• InChIKey: DSJMCFLLGJIHAZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 10460804) is methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(C(=O)OC)s2)c1C(F)(F)F.

What is the InChIKey of methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?

The InChIKey is DSJMCFLLGJIHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N5O3S/c1-4-34(5-2)11-7-10-31-20(36)16-13-32-35(19(16)24(28,29)30)22-33-17(18(39-22)21(37)38-3)14-8-6-9-15(12-14)23(25,26)27/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,31,36).

What are the key properties of methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?

methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 577.55 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10460804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).