[3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium

C28H25F3N5O3+ — CID 177014719

About [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium

[3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium (PubChem CID 177014719) has the molecular formula C28H25F3N5O3+ and a molecular weight of 536.53 g/mol. Its IUPAC name is [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium.

Molecular Properties

• Compound Name: [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium
• PubChem CID: 177014719
• Molecular Formula: C28H25F3N5O3+
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.19
• IUPAC Name: [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2cccc([NH2+]O)c2)c2cnn(-c3ccccc3)c21
• InChI: InChI=1S/C28H24F3N5O3/c1-2-35-26-22(16-32-36(26)21-12-4-3-5-13-21)23(17-8-7-11-20(15-17)34-39)24(27(35)38)33-25(37)18-9-6-10-19(14-18)28(29,30)31/h3-16,23-24,34,39H,2H2,1H3,(H,33,37)/p+1
• InChIKey: AQIBAABVDKTHRL-UHFFFAOYSA-O
• XLogP: 3.77
• TPSA: 104.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium?

The IUPAC name of [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium (CID 177014719) is [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium.

What is the SMILES notation for [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium?

The canonical SMILES for [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2cccc([NH2+]O)c2)c2cnn(-c3ccccc3)c21.

What is the InChIKey of [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium?

The InChIKey is AQIBAABVDKTHRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24F3N5O3/c1-2-35-26-22(16-32-36(26)21-12-4-3-5-13-21)23(17-8-7-11-20(15-17)34-39)24(27(35)38)33-25(37)18-9-6-10-19(14-18)28(29,30)31/h3-16,23-24,34,39H,2H2,1H3,(H,33,37)/p+1.

What are the key properties of [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium?

[3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium has a molecular weight of 536.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium is sourced from PubChem (CID 177014719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).