[4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C28H27BrF3N5O3 — CID 71052036

About [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 71052036) has the molecular formula C28H27BrF3N5O3 and a molecular weight of 618.45 g/mol. Its IUPAC name is [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 71052036
• Molecular Formula: C28H27BrF3N5O3
• Molecular Weight: 618.45 g/mol
• Exact Mass: 617.12
• IUPAC Name: [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(Br)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C28H27BrF3N5O3/c1-17-24(18-6-8-21(40-2)9-7-18)34-26-22(15-33-37(26)25(17)28(30,31)32)27(39)36-12-10-35(11-13-36)23(16-38)19-4-3-5-20(29)14-19/h3-9,14-15,23,38H,10-13,16H2,1-2H3/t23-/m1/s1
• InChIKey: HUAWPTPUEQBWPO-HSZRJFAPSA-N
• XLogP: 4.99
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 71052036) is [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

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

The canonical SMILES for [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(Br)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is HUAWPTPUEQBWPO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27BrF3N5O3/c1-17-24(18-6-8-21(40-2)9-7-18)34-26-22(15-33-37(26)25(17)28(30,31)32)27(39)36-12-10-35(11-13-36)23(16-38)19-4-3-5-20(29)14-19/h3-9,14-15,23,38H,10-13,16H2,1-2H3/t23-/m1/s1.

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

[4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 618.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 71052036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).