diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

C28H31N4O6- — CID 160752427

About diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (PubChem CID 160752427) has the molecular formula C28H31N4O6- and a molecular weight of 519.58 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.

Molecular Properties

• Compound Name: diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
• PubChem CID: 160752427
• Molecular Formula: C28H31N4O6-
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.22
• IUPAC Name: diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1cccc(N[O-])c1.O
• InChI: InChI=1S/C28H29N4O5.H2O/c1-5-36-27(33)23-17(3)29-18(4)24(28(34)37-6-2)25(23)22-16-32(21-13-8-7-9-14-21)30-26(22)19-11-10-12-20(15-19)31-35;/h7-16,25,29,31H,5-6H2,1-4H3;1H2/q-1
• InChIKey: UQFRLUBUNIGUJG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 149.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

The IUPAC name of diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (CID 160752427) is diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.

What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

The canonical SMILES for diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1cccc(N[O-])c1.O.

What is the InChIKey of diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

The InChIKey is UQFRLUBUNIGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N4O5.H2O/c1-5-36-27(33)23-17(3)29-18(4)24(28(34)37-6-2)25(23)22-16-32(21-13-8-7-9-14-21)30-26(22)19-11-10-12-20(15-19)31-35;/h7-16,25,29,31H,5-6H2,1-4H3;1H2/q-1;.

What are the key properties of diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate has a molecular weight of 519.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is sourced from PubChem (CID 160752427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).