methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate

C33H27F3N4O7 — CID 142428721

About methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate

methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate (PubChem CID 142428721) has the molecular formula C33H27F3N4O7 and a molecular weight of 648.59 g/mol. Its IUPAC name is methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate
• PubChem CID: 142428721
• Molecular Formula: C33H27F3N4O7
• Molecular Weight: 648.59 g/mol
• Exact Mass: 648.18
• IUPAC Name: methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)c1ccc(C(=O)N2CCc3c(c(C(F)(F)F)nn3-c3cccc(C(=O)N(C)c4ccc5c(c4)OCO5)c3)C2)cc1
• InChI: InChI=1S/C33H27F3N4O7/c1-38(22-10-11-27-28(15-22)47-18-46-27)31(43)21-4-3-5-23(14-21)40-25-12-13-39(17-24(25)30(37-40)33(34,35)36)32(44)20-8-6-19(7-9-20)26(41)16-29(42)45-2/h3-11,14-15H,12-13,16-18H2,1-2H3
• InChIKey: WFLRTXMLZJWXLM-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 120.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate?

The IUPAC name of methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate (CID 142428721) is methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate?

The canonical SMILES for methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(C(=O)N2CCc3c(c(C(F)(F)F)nn3-c3cccc(C(=O)N(C)c4ccc5c(c4)OCO5)c3)C2)cc1.

What is the InChIKey of methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate?

The InChIKey is WFLRTXMLZJWXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O7/c1-38(22-10-11-27-28(15-22)47-18-46-27)31(43)21-4-3-5-23(14-21)40-25-12-13-39(17-24(25)30(37-40)33(34,35)36)32(44)20-8-6-19(7-9-20)26(41)16-29(42)45-2/h3-11,14-15H,12-13,16-18H2,1-2H3.

What are the key properties of methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate?

methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate has a molecular weight of 648.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 142428721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).