(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18ClF3N4O3 — CID 1127335

About (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1127335) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 1127335
• Molecular Formula: C21H18ClF3N4O3
• Molecular Weight: 466.85 g/mol
• Exact Mass: 466.10
• IUPAC Name: (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)cc1
• InChI: InChI=1S/C21H18ClF3N4O3/c1-32-13-5-2-11(3-6-13)15-9-18(21(23,24)25)29-19(27-15)14(10-26-29)20(31)28-16-8-12(22)4-7-17(16)30/h2-8,10,15,18,27,30H,9H2,1H3,(H,28,31)/t15-,18-/m1/s1
• InChIKey: NUYXFKDSKSHKIT-CRAIPNDOSA-N
• XLogP: 5.16
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.85
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1127335) is (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)cc1.

What is the InChIKey of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NUYXFKDSKSHKIT-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-32-13-5-2-11(3-6-13)15-9-18(21(23,24)25)29-19(27-15)14(10-26-29)20(31)28-16-8-12(22)4-7-17(16)30/h2-8,10,15,18,27,30H,9H2,1H3,(H,28,31)/t15-,18-/m1/s1.

What are the key properties of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1127335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).