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

C27H30F3N5O4 — CID 136853634

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

[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 136853634) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 136853634
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1cccc(N2CCN(C(=O)c3cnn4c3N[C@@H](c3ccc(OC)c(OC)c3)C[C@@H]4C(F)(F)F)CC2)c1
• InChI: InChI=1S/C27H30F3N5O4/c1-37-19-6-4-5-18(14-19)33-9-11-34(12-10-33)26(36)20-16-31-35-24(27(28,29)30)15-21(32-25(20)35)17-7-8-22(38-2)23(13-17)39-3/h4-8,13-14,16,21,24,32H,9-12,15H2,1-3H3/t21-,24-/m1/s1
• InChIKey: CPLPBMWFUCZRRS-ZJSXRUAMSA-N
• XLogP: 4.53
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 136853634) is [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cnn4c3N[C@@H](c3ccc(OC)c(OC)c3)C[C@@H]4C(F)(F)F)CC2)c1.

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

The InChIKey is CPLPBMWFUCZRRS-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-37-19-6-4-5-18(14-19)33-9-11-34(12-10-33)26(36)20-16-31-35-24(27(28,29)30)15-21(32-25(20)35)17-7-8-22(38-2)23(13-17)39-3/h4-8,13-14,16,21,24,32H,9-12,15H2,1-3H3/t21-,24-/m1/s1.

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

[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 545.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 136853634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).