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

C28H28BrN3O4 — CID 4157462

IUPACdiethyl 4-[3-(4-bromophenyl)-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-c1ccc(Br)cc1
InChIInChI=1S/C28H28BrN3O4/c1-5-35-27(33)23-17(3)30-18(4)24(28(34)36-6-2)25(23)22-16-32(21-10-8-7-9-11-21)31-26(22)19-12-14-20(29)15-13-19/h7-16,25,30H,5-6H2,1-4H3
InChIKeyIZAFKSYWKVIRTA-UHFFFAOYSA-N
MW550.45 g/mol
LogP5.66
Rot. Bonds7

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

diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4157462) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4157462
Molecular FormulaC28H28BrN3O4
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Namediethyl 4-[3-(4-bromophenyl)-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-c1ccc(Br)cc1
InChIInChI=1S/C28H28BrN3O4/c1-5-35-27(33)23-17(3)30-18(4)24(28(34)36-6-2)25(23)22-16-32(21-10-8-7-9-11-21)31-26(22)19-12-14-20(29)15-13-19/h7-16,25,30H,5-6H2,1-4H3
InChIKeyIZAFKSYWKVIRTA-UHFFFAOYSA-N
XLogP5.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4157462) is diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-(4-bromophenyl)-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-c1ccc(Br)cc1.
What is the InChIKey of diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IZAFKSYWKVIRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-5-35-27(33)23-17(3)30-18(4)24(28(34)36-6-2)25(23)22-16-32(21-10-8-7-9-11-21)31-26(22)19-12-14-20(29)15-13-19/h7-16,25,30H,5-6H2,1-4H3.
What are the key properties of diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 550.45 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4157462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).