6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22F4N4O4 — CID 24771556

About 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 24771556) has the molecular formula C21H22F4N4O4 and a molecular weight of 470.42 g/mol. Its IUPAC name is 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 24771556
• Molecular Formula: C21H22F4N4O4
• Molecular Weight: 470.42 g/mol
• Exact Mass: 470.16
• IUPAC Name: 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc2c(C(=O)NCCOCCO)cnn2c(C)c1Cc1ccc(F)c(OC(F)(F)F)c1
• InChI: InChI=1S/C21H22F4N4O4/c1-12-15(9-14-3-4-17(22)18(10-14)33-21(23,24)25)13(2)29-19(28-12)16(11-27-29)20(31)26-5-7-32-8-6-30/h3-4,10-11,30H,5-9H2,1-2H3,(H,26,31)
• InChIKey: VQBDDVYNNTYGPR-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 24771556) is 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCOCCO)cnn2c(C)c1Cc1ccc(F)c(OC(F)(F)F)c1.

What is the InChIKey of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VQBDDVYNNTYGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O4/c1-12-15(9-14-3-4-17(22)18(10-14)33-21(23,24)25)13(2)29-19(28-12)16(11-27-29)20(31)26-5-7-32-8-6-30/h3-4,10-11,30H,5-9H2,1-2H3,(H,26,31).

What are the key properties of 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 470.42 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 24771556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).