(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H16ClF3N4O — CID 1012914

About (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1012914) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1012914
• Molecular Formula: C20H16ClF3N4O
• Molecular Weight: 420.82 g/mol
• Exact Mass: 420.10
• IUPAC Name: (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C20H16ClF3N4O/c21-13-7-4-8-14(9-13)25-19(29)16-11-18-26-15(12-5-2-1-3-6-12)10-17(20(22,23)24)28(18)27-16/h1-9,11,15,17,26H,10H2,(H,25,29)/t15-,17+/m0/s1
• InChIKey: DDRSZUUAUJASSI-DOTOQJQBSA-N
• XLogP: 5.45
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.82
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1012914) is (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2.

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

The InChIKey is DDRSZUUAUJASSI-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c21-13-7-4-8-14(9-13)25-19(29)16-11-18-26-15(12-5-2-1-3-6-12)10-17(20(22,23)24)28(18)27-16/h1-9,11,15,17,26H,10H2,(H,25,29)/t15-,17+/m0/s1.

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

(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 420.82 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1012914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).