(5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H18F3N3 — CID 136786269

About (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136786269) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
• PubChem CID: 136786269
• Molecular Formula: C16H18F3N3
• Molecular Weight: 309.34 g/mol
• Exact Mass: 309.15
• IUPAC Name: (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
• SMILES: CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)cc1
• InChI: InChI=1S/C16H18F3N3/c1-3-11-4-6-12(7-5-11)13-9-14(16(17,18)19)22-15(20-13)8-10(2)21-22/h4-8,13-14,20H,3,9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FEELBKAZNISZRS-UONOGXRCSA-N
• XLogP: 4.41
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.34
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136786269) is (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

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

The canonical SMILES for (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)cc1.

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

The InChIKey is FEELBKAZNISZRS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-3-11-4-6-12(7-5-11)13-9-14(16(17,18)19)22-15(20-13)8-10(2)21-22/h4-8,13-14,20H,3,9H2,1-2H3/t13-,14+/m0/s1.

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

(5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 309.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136786269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).