N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C21H19F3N4O5S — CID 55932456

About N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 55932456) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 55932456
• Molecular Formula: C21H19F3N4O5S
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.10
• IUPAC Name: N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1O
• InChI: InChI=1S/C21H19F3N4O5S/c1-33-18-12-27(14-5-2-4-13(10-14)21(22,23)24)26-19(18)20(30)25-16-11-15(6-7-17(16)29)28-8-3-9-34(28,31)32/h2,4-7,10-12,29H,3,8-9H2,1H3,(H,25,30)
• InChIKey: ZYZQWYLNQVYKOQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 55932456) is N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1O.

What is the InChIKey of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is ZYZQWYLNQVYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S/c1-33-18-12-27(14-5-2-4-13(10-14)21(22,23)24)26-19(18)20(30)25-16-11-15(6-7-17(16)29)28-8-3-9-34(28,31)32/h2,4-7,10-12,29H,3,8-9H2,1H3,(H,25,30).

What are the key properties of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55932456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).