N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H14F3N5O3S — CID 6616513

About N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 6616513) has the molecular formula C26H14F3N5O3S and a molecular weight of 533.49 g/mol. Its IUPAC name is N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 6616513
• Molecular Formula: C26H14F3N5O3S
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.08
• IUPAC Name: N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
• InChI: InChI=1S/C26H14F3N5O3S/c27-26(28,29)21-11-18(14-6-2-1-3-7-14)31-22-17(12-30-34(21)22)23(35)33-25-32-19(13-38-25)16-10-15-8-4-5-9-20(15)37-24(16)36/h1-13H,(H,32,33,35)
• InChIKey: ALUXGIMWKALBAH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 102.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 6616513) is N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.

What is the InChIKey of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ALUXGIMWKALBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F3N5O3S/c27-26(28,29)21-11-18(14-6-2-1-3-7-14)31-22-17(12-30-34(21)22)23(35)33-25-32-19(13-38-25)16-10-15-8-4-5-9-20(15)37-24(16)36/h1-13H,(H,32,33,35).

What are the key properties of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 6616513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).