tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C27H30F2N4O4 — CID 138698551

About tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138698551) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 138698551
• Molecular Formula: C27H30F2N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C27H30F2N4O4/c1-6-16-9-8-10-17(7-2)24(16)32-25(18-13-21(29)23(33(35)36)14-20(18)28)19-15-31(12-11-22(19)30-32)26(34)37-27(3,4)5/h8-10,13-14H,6-7,11-12,15H2,1-5H3
• InChIKey: GTVQFCFOQUTXFF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 90.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 138698551) is tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is GTVQFCFOQUTXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-6-16-9-8-10-17(7-2)24(16)32-25(18-13-21(29)23(33(35)36)14-20(18)28)19-15-31(12-11-22(19)30-32)26(34)37-27(3,4)5/h8-10,13-14H,6-7,11-12,15H2,1-5H3.

What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138698551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).