(4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C25H26ClF3N5O+ — CID 135820720

About (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135820720) has the molecular formula C25H26ClF3N5O+ and a molecular weight of 504.96 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 135820720
• Molecular Formula: C25H26ClF3N5O+
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.18
• IUPAC Name: (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1
• InChI: InChI=1S/C25H25ClF3N5O/c26-19-8-6-18(7-9-19)20-14-22(25(27,28)29)34-23(30-20)15-21(31-34)24(35)33-12-10-32(11-13-33)16-17-4-2-1-3-5-17/h1-9,15,20,22,30H,10-14,16H2/p+1/t20-,22-/m0/s1
• InChIKey: DREIFSDUOXOYET-UNMCSNQZSA-O
• XLogP: 3.74
• TPSA: 54.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135820720) is (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1.

What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is DREIFSDUOXOYET-UNMCSNQZSA-O. The full InChI is InChI=1S/C25H25ClF3N5O/c26-19-8-6-18(7-9-19)20-14-22(25(27,28)29)34-23(30-20)15-21(31-34)24(35)33-12-10-32(11-13-33)16-17-4-2-1-3-5-17/h1-9,15,20,22,30H,10-14,16H2/p+1/t20-,22-/m0/s1.

What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

(4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 504.96 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-4-ium-1-yl)-[(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135820720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).