[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C26H26F3N5O4 — CID 136853087

About [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 136853087) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 136853087
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)CC1
• InChI: InChI=1S/C26H26F3N5O4/c1-36-20-5-3-2-4-19(20)32-8-10-33(11-9-32)25(35)18-14-24-30-17(13-23(26(27,28)29)34(24)31-18)16-6-7-21-22(12-16)38-15-37-21/h2-7,12,14,17,23,30H,8-11,13,15H2,1H3/t17-,23+/m1/s1
• InChIKey: LUCURHCKJAGUQX-HXOBKFHXSA-N
• XLogP: 4.24
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 136853087) is [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)CC1.

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

The InChIKey is LUCURHCKJAGUQX-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-36-20-5-3-2-4-19(20)32-8-10-33(11-9-32)25(35)18-14-24-30-17(13-23(26(27,28)29)34(24)31-18)16-6-7-21-22(12-16)38-15-37-21/h2-7,12,14,17,23,30H,8-11,13,15H2,1H3/t17-,23+/m1/s1.

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

[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 529.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 136853087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).