5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H37ClN4O7 — CID 13240345

About 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13240345) has the molecular formula C33H37ClN4O7 and a molecular weight of 637.13 g/mol. Its IUPAC name is 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 13240345
• Molecular Formula: C33H37ClN4O7
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.24
• IUPAC Name: 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)CCCCCOc2cc(-c3ccc(Cl)cc3)[nH]n2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H37ClN4O7/c1-5-43-32(39)29-21(3)35-22(4)30(31(29)24-11-9-12-26(18-24)38(41)42)33(40)45-20(2)10-7-6-8-17-44-28-19-27(36-37-28)23-13-15-25(34)16-14-23/h9,11-16,18-20,31,35H,5-8,10,17H2,1-4H3,(H,36,37)
• InChIKey: KIGNHAPZPNMFDP-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 145.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 13240345) is 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)CCCCCOc2cc(-c3ccc(Cl)cc3)[nH]n2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KIGNHAPZPNMFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O7/c1-5-43-32(39)29-21(3)35-22(4)30(31(29)24-11-9-12-26(18-24)38(41)42)33(40)45-20(2)10-7-6-8-17-44-28-19-27(36-37-28)23-13-15-25(34)16-14-23/h9,11-16,18-20,31,35H,5-8,10,17H2,1-4H3,(H,36,37).

What are the key properties of 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 637.13 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[7-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]heptan-2-yl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13240345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).