2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C46H48F4N8O6 — CID 160666803

About 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 160666803) has the molecular formula C46H48F4N8O6 and a molecular weight of 884.93 g/mol. Its IUPAC name is 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• PubChem CID: 160666803
• Molecular Formula: C46H48F4N8O6
• Molecular Weight: 884.93 g/mol
• Exact Mass: 884.36
• IUPAC Name: 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• SMILES: NCCCc1ccccc1.O=C(NCCCc1ccccc1)c1n[nH]c2c1CN(C(=O)c1cc(F)ccc1F)CC2.O=C(O)c1cc(F)ccc1F.O=C(O)c1n[nH]c2c1CNCC2
• InChI: InChI=1S/C23H22F2N4O2.C9H13N.C7H4F2O2.C7H9N3O2/c24-16-8-9-19(25)17(13-16)23(31)29-12-10-20-18(14-29)21(28-27-20)22(30)26-11-4-7-15-5-2-1-3-6-15;10-8-4-7-9-5-2-1-3-6-9;8-4-1-2-6(9)5(3-4)7(10)11;11-7(12)6-4-3-8-2-1-5(4)9-10-6/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,26,30)(H,27,28);1-3,5-6H,4,7-8,10H2;1-3H,(H,10,11);8H,1-3H2,(H,9,10)(H,11,12)
• InChIKey: RMKHSRRYXAZEGS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 219.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.93
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 160666803) is 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is NCCCc1ccccc1.O=C(NCCCc1ccccc1)c1n[nH]c2c1CN(C(=O)c1cc(F)ccc1F)CC2.O=C(O)c1cc(F)ccc1F.O=C(O)c1n[nH]c2c1CNCC2.

What is the InChIKey of 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The InChIKey is RMKHSRRYXAZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2.C9H13N.C7H4F2O2.C7H9N3O2/c24-16-8-9-19(25)17(13-16)23(31)29-12-10-20-18(14-29)21(28-27-20)22(30)26-11-4-7-15-5-2-1-3-6-15;10-8-4-7-9-5-2-1-3-6-9;8-4-1-2-6(9)5(3-4)7(10)11;11-7(12)6-4-3-8-2-1-5(4)9-10-6/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,26,30)(H,27,28);1-3,5-6H,4,7-8,10H2;1-3H,(H,10,11);8H,1-3H2,(H,9,10)(H,11,12).

What are the key properties of 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 884.93 g/mol, XLogP of 6.24, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluorobenzoic acid;5-(2,5-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;3-phenylpropan-1-amine;4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 160666803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).