2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde

C25H21F5N4O2 — CID 118483539

About 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde

2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde (PubChem CID 118483539) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
• PubChem CID: 118483539
• Molecular Formula: C25H21F5N4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1c1n[nH]c2c1CN(C(=O)c1ccccc1)C2
• InChI: InChI=1S/C25H21F5N4O2/c26-18-7-6-16(21(22(18)27)25(28,29)30)15-8-9-33(13-35)20(10-15)23-17-11-34(12-19(17)31-32-23)24(36)14-4-2-1-3-5-14/h1-7,13,15,20H,8-12H2,(H,31,32)
• InChIKey: QVEZGCGNXJQEJH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?

The IUPAC name of 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde (CID 118483539) is 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?

The canonical SMILES for 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde is O=CN1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1c1n[nH]c2c1CN(C(=O)c1ccccc1)C2.

What is the InChIKey of 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?

The InChIKey is QVEZGCGNXJQEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c26-18-7-6-16(21(22(18)27)25(28,29)30)15-8-9-33(13-35)20(10-15)23-17-11-34(12-19(17)31-32-23)24(36)14-4-2-1-3-5-14/h1-7,13,15,20H,8-12H2,(H,31,32).

What are the key properties of 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?

2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde has a molecular weight of 504.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 118483539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).