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

C22H18F6N4O — CID 136853124

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

(5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853124) has the molecular formula C22H18F6N4O and a molecular weight of 468.40 g/mol. Its IUPAC name is (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136853124
• Molecular Formula: C22H18F6N4O
• Molecular Weight: 468.40 g/mol
• Exact Mass: 468.14
• IUPAC Name: (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4C(F)(F)F)cc3N2)cc1
• InChI: InChI=1S/C22H18F6N4O/c1-12-6-8-13(9-7-12)16-10-18(22(26,27)28)32-19(29-16)11-17(31-32)20(33)30-15-5-3-2-4-14(15)21(23,24)25/h2-9,11,16,18,29H,10H2,1H3,(H,30,33)/t16-,18+/m0/s1
• InChIKey: INPGHYFUSZRVJS-FUHWJXTLSA-N
• XLogP: 6.12
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.40
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853124) is (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4C(F)(F)F)cc3N2)cc1.

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

The InChIKey is INPGHYFUSZRVJS-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H18F6N4O/c1-12-6-8-13(9-7-12)16-10-18(22(26,27)28)32-19(29-16)11-17(31-32)20(33)30-15-5-3-2-4-14(15)21(23,24)25/h2-9,11,16,18,29H,10H2,1H3,(H,30,33)/t16-,18+/m0/s1.

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

(5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).