diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C23H27N3O4S — CID 56840658

IUPACdiethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn[nH]c1-c1ccc(SC)cc1
InChIInChI=1S/C23H27N3O4S/c1-6-29-22(27)18-13(3)25-14(4)19(23(28)30-7-2)20(18)17-12-24-26-21(17)15-8-10-16(31-5)11-9-15/h8-12,20,25H,6-7H2,1-5H3,(H,24,26)
InChIKeyMGKZEMZFKPZQQX-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.16
Rot. Bonds7

About diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 56840658) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID56840658
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namediethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn[nH]c1-c1ccc(SC)cc1
InChIInChI=1S/C23H27N3O4S/c1-6-29-22(27)18-13(3)25-14(4)19(23(28)30-7-2)20(18)17-12-24-26-21(17)15-8-10-16(31-5)11-9-15/h8-12,20,25H,6-7H2,1-5H3,(H,24,26)
InChIKeyMGKZEMZFKPZQQX-UHFFFAOYSA-N
XLogP4.16
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 56840658) is diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn[nH]c1-c1ccc(SC)cc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MGKZEMZFKPZQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-6-29-22(27)18-13(3)25-14(4)19(23(28)30-7-2)20(18)17-12-24-26-21(17)15-8-10-16(31-5)11-9-15/h8-12,20,25H,6-7H2,1-5H3,(H,24,26).
What are the key properties of diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[5-(4-methylsulfanylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56840658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).