(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C29H27BrF3N5O2 — CID 136748122

About (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 136748122) has the molecular formula C29H27BrF3N5O2 and a molecular weight of 614.47 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 136748122
• Molecular Formula: C29H27BrF3N5O2
• Molecular Weight: 614.47 g/mol
• Exact Mass: 613.13
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1nn2c(c1Br)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C29H27BrF3N5O2/c30-24-25(35-38-23(29(31,32)33)18-21(34-27(24)38)22-12-7-17-40-22)28(39)37-15-13-36(14-16-37)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,21,23,26,34H,13-16,18H2/t21-,23+/m0/s1
• InChIKey: XCTSLVYLKJWXSJ-JTHBVZDNSA-N
• XLogP: 6.45
• TPSA: 66.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.47
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 136748122) is (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1nn2c(c1Br)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is XCTSLVYLKJWXSJ-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H27BrF3N5O2/c30-24-25(35-38-23(29(31,32)33)18-21(34-27(24)38)22-12-7-17-40-22)28(39)37-15-13-36(14-16-37)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,21,23,26,34H,13-16,18H2/t21-,23+/m0/s1.

What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 614.47 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 136748122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).