dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C30H32N4O6 — CID 5224023

About dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5224023) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 5224023
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C30H32N4O6/c1-17(2)39-29(35)25-19(5)31-20(6)26(30(36)40-18(3)4)27(25)24-16-33(22-12-8-7-9-13-22)32-28(24)21-11-10-14-23(15-21)34(37)38/h7-18,27,31H,1-6H3
• InChIKey: ZYFPRCLTLBNQEG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 5224023) is dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1.

What is the InChIKey of dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ZYFPRCLTLBNQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-17(2)39-29(35)25-19(5)31-20(6)26(30(36)40-18(3)4)27(25)24-16-33(22-12-8-7-9-13-22)32-28(24)21-11-10-14-23(15-21)34(37)38/h7-18,27,31H,1-6H3.

What are the key properties of dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 544.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5224023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).