4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde

C23H27N5O3 — CID 58206908

About 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde

4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde (PubChem CID 58206908) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde
• PubChem CID: 58206908
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde
• SMILES: CC(C)(O)c1ccc(C(=O)Cc2cc(N3CCCN(C=O)CC3)n3nccc3n2)cc1
• InChI: InChI=1S/C23H27N5O3/c1-23(2,31)18-6-4-17(5-7-18)20(30)14-19-15-22(28-21(25-19)8-9-24-28)27-11-3-10-26(16-29)12-13-27/h4-9,15-16,31H,3,10-14H2,1-2H3
• InChIKey: VFOZGDVVMDJJQX-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde?

The IUPAC name of 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde (CID 58206908) is 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde.

What is the SMILES notation for 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde?

The canonical SMILES for 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde is CC(C)(O)c1ccc(C(=O)Cc2cc(N3CCCN(C=O)CC3)n3nccc3n2)cc1.

What is the InChIKey of 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde?

The InChIKey is VFOZGDVVMDJJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-23(2,31)18-6-4-17(5-7-18)20(30)14-19-15-22(28-21(25-19)8-9-24-28)27-11-3-10-26(16-29)12-13-27/h4-9,15-16,31H,3,10-14H2,1-2H3.

What are the key properties of 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde?

4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 421.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 58206908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).