diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H27N3O4S — CID 1350520

IUPACdiethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C26H27N3O4S/c1-5-32-25(30)22-16(3)27-17(4)23(26(31)33-6-2)24(22)20-15-19(21-13-10-14-34-21)28-29(20)18-11-8-7-9-12-18/h7-15,24,27H,5-6H2,1-4H3
InChIKeyYCYAXUXUHPCRSB-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.96
Rot. Bonds7

About diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1350520) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1350520
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Namediethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C26H27N3O4S/c1-5-32-25(30)22-16(3)27-17(4)23(26(31)33-6-2)24(22)20-15-19(21-13-10-14-34-21)28-29(20)18-11-8-7-9-12-18/h7-15,24,27H,5-6H2,1-4H3
InChIKeyYCYAXUXUHPCRSB-UHFFFAOYSA-N
XLogP4.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2873581
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005
N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4787832
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221881
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 1350520) is diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YCYAXUXUHPCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-5-32-25(30)22-16(3)27-17(4)23(26(31)33-6-2)24(22)20-15-19(21-13-10-14-34-21)28-29(20)18-11-8-7-9-12-18/h7-15,24,27H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1350520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).