(2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

C26H23Cl2F3N4O — CID 90814419

About (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

(2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 90814419) has the molecular formula C26H23Cl2F3N4O and a molecular weight of 535.40 g/mol. Its IUPAC name is (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
• PubChem CID: 90814419
• Molecular Formula: C26H23Cl2F3N4O
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.12
• IUPAC Name: (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
• SMILES: CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCCC1Cc1ccccc1
• InChI: InChI=1S/C26H23Cl2F3N4O/c1-15-23(25(36)34-11-5-8-18(34)12-16-6-3-2-4-7-16)24(17-9-10-19(27)20(28)13-17)35-22(32-15)14-21(33-35)26(29,30)31/h2-4,6-7,9-10,13-14,18,23-24H,5,8,11-12H2,1H3
• InChIKey: YFKNNDMWDQDYJI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 50.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

The IUPAC name of (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 90814419) is (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

What is the SMILES notation for (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

The canonical SMILES for (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCCC1Cc1ccccc1.

What is the InChIKey of (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

The InChIKey is YFKNNDMWDQDYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N4O/c1-15-23(25(36)34-11-5-8-18(34)12-16-6-3-2-4-7-16)24(17-9-10-19(27)20(28)13-17)35-22(32-15)14-21(33-35)26(29,30)31/h2-4,6-7,9-10,13-14,18,23-24H,5,8,11-12H2,1H3.

What are the key properties of (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?

(2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 535.40 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-benzylpyrrolidin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 90814419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).