N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate

C36H34F3N5O5 — CID 177014631

About N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate

N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate (PubChem CID 177014631) has the molecular formula C36H34F3N5O5 and a molecular weight of 673.69 g/mol. Its IUPAC name is N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate.

Molecular Properties

• Compound Name: N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate
• PubChem CID: 177014631
• Molecular Formula: C36H34F3N5O5
• Molecular Weight: 673.69 g/mol
• Exact Mass: 673.25
• IUPAC Name: N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21.COC(=O)C1=C(C(=O)Nc2ccccc2)CC1
• InChI: InChI=1S/C23H21F3N4O2.C13H13NO3/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;1-17-13(16)11-8-7-10(11)12(15)14-9-5-3-2-4-6-9/h4-12,19H,3,13H2,1-2H3,(H,27,31);2-6H,7-8H2,1H3,(H,14,15)
• InChIKey: WZDVOFGFBDOWCE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate?

The IUPAC name of N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate (CID 177014631) is N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate.

What is the SMILES notation for N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate?

The canonical SMILES for N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21.COC(=O)C1=C(C(=O)Nc2ccccc2)CC1.

What is the InChIKey of N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate?

The InChIKey is WZDVOFGFBDOWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C13H13NO3/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;1-17-13(16)11-8-7-10(11)12(15)14-9-5-3-2-4-6-9/h4-12,19H,3,13H2,1-2H3,(H,27,31);2-6H,7-8H2,1H3,(H,14,15).

What are the key properties of N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate?

N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate has a molecular weight of 673.69 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate is sourced from PubChem (CID 177014631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).