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

C33H39N3O5 — CID 5001123

IUPACdiethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1C
InChIInChI=1S/C33H39N3O5/c1-7-10-18-41-27-17-16-24(19-21(27)4)31-26(20-36(35-31)25-14-12-11-13-15-25)30-28(32(37)39-8-2)22(5)34-23(6)29(30)33(38)40-9-3/h11-17,19-20,30,34H,7-10,18H2,1-6H3
InChIKeyUNGASXBUBMGKKK-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.39
Rot. Bonds11

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

diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5001123) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5001123
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Namediethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1C
InChIInChI=1S/C33H39N3O5/c1-7-10-18-41-27-17-16-24(19-21(27)4)31-26(20-36(35-31)25-14-12-11-13-15-25)30-28(32(37)39-8-2)22(5)34-23(6)29(30)33(38)40-9-3/h11-17,19-20,30,34H,7-10,18H2,1-6H3
InChIKeyUNGASXBUBMGKKK-UHFFFAOYSA-N
XLogP6.39
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3763596
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 140600717
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 160752427
ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41301004
bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4252080
bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3394481
propan-2-yl (4R)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774022
propan-2-yl (4S)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774023
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
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 5001123) is diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1C.
What is the InChIKey of diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UNGASXBUBMGKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-7-10-18-41-27-17-16-24(19-21(27)4)31-26(20-36(35-31)25-14-12-11-13-15-25)30-28(32(37)39-8-2)22(5)34-23(6)29(30)33(38)40-9-3/h11-17,19-20,30,34H,7-10,18H2,1-6H3.
What are the key properties of diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 557.69 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).