1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide

C₁₉H₁₄F₃N₅O₂S₂ — CID 162757506

About 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide

1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 162757506) has the molecular formula C₁₉H₁₄F₃N₅O₂S₂ and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide
• PubChem CID: 162757506
• Molecular Formula: C₁₉H₁₄F₃N₅O₂S₂
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.05
• IUPAC Name: 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide
• SMILES: Cc1nc(CNC(=O)c2ccn(C)n2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
• InChI: InChI=1S/C19H14F3N5O2S2/c1-8-17(31-13(24-8)6-23-18(29)11-3-4-27(2)26-11)12-7-30-19(25-12)9-5-10(20)16(28)15(22)14(9)21/h3-5,7,28H,6H2,1-2H3,(H,23,29)
• InChIKey: GFDCHEQNBGBQAR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?

The IUPAC name of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide (CID 162757506) is 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide is Cc1nc(CNC(=O)c2ccn(C)n2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.

What is the InChIKey of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?

The InChIKey is GFDCHEQNBGBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S2/c1-8-17(31-13(24-8)6-23-18(29)11-3-4-27(2)26-11)12-7-30-19(25-12)9-5-10(20)16(28)15(22)14(9)21/h3-5,7,28H,6H2,1-2H3,(H,23,29).

What are the key properties of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?

1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 162757506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162757506 — identifiers, structure, computed properties (public domain)

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