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

C26H27N3O5 — CID 2891841

IUPACdiethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C26H27N3O5/c1-5-32-25(30)21-16(3)27-17(4)22(26(31)33-6-2)23(21)19-15-29(18-11-8-7-9-12-18)28-24(19)20-13-10-14-34-20/h7-15,23,27H,5-6H2,1-4H3
InChIKeyKQZCFXPTVIZCAJ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.49
Rot. Bonds7

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

diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2891841) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2891841
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namediethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C26H27N3O5/c1-5-32-25(30)21-16(3)27-17(4)22(26(31)33-6-2)23(21)19-15-29(18-11-8-7-9-12-18)28-24(19)20-13-10-14-34-20/h7-15,23,27H,5-6H2,1-4H3
InChIKeyKQZCFXPTVIZCAJ-UHFFFAOYSA-N
XLogP4.49
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2891841) is diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1.
What is the InChIKey of diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KQZCFXPTVIZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-5-32-25(30)21-16(3)27-17(4)22(26(31)33-6-2)23(21)19-15-29(18-11-8-7-9-12-18)28-24(19)20-13-10-14-34-20/h7-15,23,27H,5-6H2,1-4H3.
What are the key properties of diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 461.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2891841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).