2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde

C17H15F3N4O2 — CID 137106444

About 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde

2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde (PubChem CID 137106444) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
• PubChem CID: 137106444
• Molecular Formula: C17H15F3N4O2
• Molecular Weight: 364.33 g/mol
• Exact Mass: 364.11
• IUPAC Name: 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
• SMILES: Cc1nc2c(c(CC=O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
• InChI: InChI=1S/C17H15F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)24-15-14(13(23-24)7-8-25)16(26)22-10(2)21-15/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
• InChIKey: XVLJSQBJHNYFKJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.33
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?

The IUPAC name of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde (CID 137106444) is 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?

The canonical SMILES for 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde is Cc1nc2c(c(CC=O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.

What is the InChIKey of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?

The InChIKey is XVLJSQBJHNYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)24-15-14(13(23-24)7-8-25)16(26)22-10(2)21-15/h3-6,8-9H,7H2,1-2H3,(H,21,22,26).

What are the key properties of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?

2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde has a molecular weight of 364.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde is sourced from PubChem (CID 137106444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).