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

C28H31N3O6S — CID 2873581

IUPACbis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C28H31N3O6S/c1-18-23(27(32)36-14-12-34-3)25(24(19(2)29-18)28(33)37-15-13-35-4)21-17-31(20-9-6-5-7-10-20)30-26(21)22-11-8-16-38-22/h5-11,16-17,25,29H,12-15H2,1-4H3
InChIKeyKPFYBQQCEKNIGR-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.21
Rot. Bonds11

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

bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2873581) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2873581
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Namebis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C28H31N3O6S/c1-18-23(27(32)36-14-12-34-3)25(24(19(2)29-18)28(33)37-15-13-35-4)21-17-31(20-9-6-5-7-10-20)30-26(21)22-11-8-16-38-22/h5-11,16-17,25,29H,12-15H2,1-4H3
InChIKeyKPFYBQQCEKNIGR-UHFFFAOYSA-N
XLogP4.21
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4319332
ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3571879
bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3302653
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
2-methoxyethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4285619
2-(4-methoxyphenyl)ethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7841176
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831
N-[2-(2-methoxyethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24517109
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 140600717
N-[(2R)-1-methoxypropan-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282155
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 160752427

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 2873581) is bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KPFYBQQCEKNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-18-23(27(32)36-14-12-34-3)25(24(19(2)29-18)28(33)37-15-13-35-4)21-17-31(20-9-6-5-7-10-20)30-26(21)22-11-8-16-38-22/h5-11,16-17,25,29H,12-15H2,1-4H3.
What are the key properties of bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 537.64 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2873581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).