ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

C52H46F6N6O7 — CID 167681433

About ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 167681433) has the molecular formula C52H46F6N6O7 and a molecular weight of 980.96 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
• PubChem CID: 167681433
• Molecular Formula: C52H46F6N6O7
• Molecular Weight: 980.96 g/mol
• Exact Mass: 980.33
• IUPAC Name: ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
• SMILES: CCOC(=O)Cc1ccc(N)cc1.CCOC(=O)Cc1ccc(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
• InChI: InChI=1S/C26H22F3N3O3.C16H11F3N2O2.C10H13NO2/c1-2-35-23(33)15-18-7-11-21(12-8-18)31-25(34)22-16-30-32-13-3-4-19(24(22)32)14-17-5-9-20(10-6-17)26(27,28)29;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-13,16H,2,14-15H2,1H3,(H,31,34);1-7,9H,8H2,(H,22,23);3-6H,2,7,11H2,1H3
• InChIKey: VPEMLEBVXIZDBQ-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 179.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.96
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

The IUPAC name of ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 167681433) is ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.

What is the SMILES notation for ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

The canonical SMILES for ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is CCOC(=O)Cc1ccc(N)cc1.CCOC(=O)Cc1ccc(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.

What is the InChIKey of ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

The InChIKey is VPEMLEBVXIZDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3.C16H11F3N2O2.C10H13NO2/c1-2-35-23(33)15-18-7-11-21(12-8-18)31-25(34)22-16-30-32-13-3-4-19(24(22)32)14-17-5-9-20(10-6-17)26(27,28)29;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-13,16H,2,14-15H2,1H3,(H,31,34);1-7,9H,8H2,(H,22,23);3-6H,2,7,11H2,1H3.

What are the key properties of ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?

ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 980.96 g/mol, XLogP of 10.32, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 167681433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).