3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H37N5O9 — CID 13240304

About 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13240304) has the molecular formula C33H37N5O9 and a molecular weight of 647.69 g/mol. Its IUPAC name is 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 13240304
• Molecular Formula: C33H37N5O9
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.26
• IUPAC Name: 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCCCCOc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C33H37N5O9/c1-20(2)47-33(40)30-22(4)34-21(3)29(31(30)24-12-10-14-26(18-24)38(43)44)32(39)46-16-8-6-5-7-15-45-28-19-27(35-36-28)23-11-9-13-25(17-23)37(41)42/h9-14,17-20,31,34H,5-8,15-16H2,1-4H3,(H,35,36)
• InChIKey: OCFCGGFPVLBCPL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 188.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 13240304) is 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCCCCOc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1.

What is the InChIKey of 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OCFCGGFPVLBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O9/c1-20(2)47-33(40)30-22(4)34-21(3)29(31(30)24-12-10-14-26(18-24)38(43)44)32(39)46-16-8-6-5-7-15-45-28-19-27(35-36-28)23-11-9-13-25(17-23)37(41)42/h9-14,17-20,31,34H,5-8,15-16H2,1-4H3,(H,35,36).

What are the key properties of 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 647.69 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13240304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).