[5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

C29H26F3N7O2 — CID 71048462

About [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

[5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 71048462) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 71048462
• Molecular Formula: C29H26F3N7O2
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.21
• IUPAC Name: [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cn1cc(-c2cc(-c3ccc(CO)cc3)nc3c(C(=O)N4CCN(Cc5cc(F)cc(F)c5F)CC4)cnn23)cn1
• InChI: InChI=1S/C29H26F3N7O2/c1-36-15-21(13-33-36)26-12-25(19-4-2-18(17-40)3-5-19)35-28-23(14-34-39(26)28)29(41)38-8-6-37(7-9-38)16-20-10-22(30)11-24(31)27(20)32/h2-5,10-15,40H,6-9,16-17H2,1H3
• InChIKey: XCZODKRYRGENFV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (CID 71048462) is [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is Cn1cc(-c2cc(-c3ccc(CO)cc3)nc3c(C(=O)N4CCN(Cc5cc(F)cc(F)c5F)CC4)cnn23)cn1.

What is the InChIKey of [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is XCZODKRYRGENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-36-15-21(13-33-36)26-12-25(19-4-2-18(17-40)3-5-19)35-28-23(14-34-39(26)28)29(41)38-8-6-37(7-9-38)16-20-10-22(30)11-24(31)27(20)32/h2-5,10-15,40H,6-9,16-17H2,1H3.

What are the key properties of [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

[5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 561.57 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71048462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).