6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide

C26H18F3N7O4 — CID 138557429

About 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide

6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 138557429) has the molecular formula C26H18F3N7O4 and a molecular weight of 549.47 g/mol. Its IUPAC name is 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 138557429
• Molecular Formula: C26H18F3N7O4
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.14
• IUPAC Name: 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cccc2oc(-c3c(C(=O)Nc4ccn(C)n4)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12
• InChI: InChI=1S/C26H18F3N7O4/c1-35-12-11-16(33-35)30-23(37)20-18(24-32-19-14(39-2)9-6-10-15(19)40-24)25(38)36-22(31-20)17(13-7-4-3-5-8-13)21(34-36)26(27,28)29/h3-12,34H,1-2H3,(H,30,33,37)
• InChIKey: LGRIAFJSKFKCIM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 138557429) is 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cccc2oc(-c3c(C(=O)Nc4ccn(C)n4)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12.

What is the InChIKey of 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is LGRIAFJSKFKCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N7O4/c1-35-12-11-16(33-35)30-23(37)20-18(24-32-19-14(39-2)9-6-10-15(19)40-24)25(38)36-22(31-20)17(13-7-4-3-5-8-13)21(34-36)26(27,28)29/h3-12,34H,1-2H3,(H,30,33,37).

What are the key properties of 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide?

6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 549.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 138557429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).