1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H17BrF3N5OS — CID 17039022

About 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 17039022) has the molecular formula C24H17BrF3N5OS and a molecular weight of 560.40 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 17039022
• Molecular Formula: C24H17BrF3N5OS
• Molecular Weight: 560.40 g/mol
• Exact Mass: 559.03
• IUPAC Name: 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCCc1c[nH]c2ccccc12)c1cnn(-c2nc(-c3ccc(Br)cc3)cs2)c1C(F)(F)F
• InChI: InChI=1S/C24H17BrF3N5OS/c25-16-7-5-14(6-8-16)20-13-35-23(32-20)33-21(24(26,27)28)18(12-31-33)22(34)29-10-9-15-11-30-19-4-2-1-3-17(15)19/h1-8,11-13,30H,9-10H2,(H,29,34)
• InChIKey: AAXGUMGSACBTRT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 17039022) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1cnn(-c2nc(-c3ccc(Br)cc3)cs2)c1C(F)(F)F.

What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is AAXGUMGSACBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N5OS/c25-16-7-5-14(6-8-16)20-13-35-23(32-20)33-21(24(26,27)28)18(12-31-33)22(34)29-10-9-15-11-30-19-4-2-1-3-17(15)19/h1-8,11-13,30H,9-10H2,(H,29,34).

What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 560.40 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 17039022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).