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

C22H23Cl2N3O4 — CID 56931582

IUPACdiethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn[nH]c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2N3O4/c1-5-30-21(28)17-11(3)26-12(4)18(22(29)31-6-2)19(17)15-10-25-27-20(15)14-8-7-13(23)9-16(14)24/h7-10,19,26H,5-6H2,1-4H3,(H,25,27)
InChIKeyGKCPQNRXJJKOSL-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.74
Rot. Bonds6

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

diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 56931582) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID56931582
Molecular FormulaC22H23Cl2N3O4
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Namediethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn[nH]c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2N3O4/c1-5-30-21(28)17-11(3)26-12(4)18(22(29)31-6-2)19(17)15-10-25-27-20(15)14-8-7-13(23)9-16(14)24/h7-10,19,26H,5-6H2,1-4H3,(H,25,27)
InChIKeyGKCPQNRXJJKOSL-UHFFFAOYSA-N
XLogP4.74
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 56931582) is diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn[nH]c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GKCPQNRXJJKOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4/c1-5-30-21(28)17-11(3)26-12(4)18(22(29)31-6-2)19(17)15-10-25-27-20(15)14-8-7-13(23)9-16(14)24/h7-10,19,26H,5-6H2,1-4H3,(H,25,27).
What are the key properties of diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 464.35 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56931582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).