bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C32H32N4O7 — CID 3394481

IUPACbis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C32H32N4O7/c1-6-16-42-31(37)27-20(4)33-21(5)28(32(38)43-17-7-2)29(27)24-19-35(23-12-10-9-11-13-23)34-30(24)22-14-15-26(41-8-3)25(18-22)36(39)40/h6-7,9-15,18-19,29,33H,1-2,8,16-17H2,3-5H3
InChIKeyHXMKGCVUAJZIFD-UHFFFAOYSA-N
MW584.63 g/mol
LogP5.54
Rot. Bonds12

About bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3394481) has the molecular formula C32H32N4O7 and a molecular weight of 584.63 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3394481
Molecular FormulaC32H32N4O7
Molecular Weight584.63 g/mol
Exact Mass584.23
IUPAC Namebis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C32H32N4O7/c1-6-16-42-31(37)27-20(4)33-21(5)28(32(38)43-17-7-2)29(27)24-19-35(23-12-10-9-11-13-23)34-30(24)22-14-15-26(41-8-3)25(18-22)36(39)40/h6-7,9-15,18-19,29,33H,1-2,8,16-17H2,3-5H3
InChIKeyHXMKGCVUAJZIFD-UHFFFAOYSA-N
XLogP5.54
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5001123
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
dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 140600717
dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 160752427
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831
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

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1.
What is the InChIKey of bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HXMKGCVUAJZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7/c1-6-16-42-31(37)27-20(4)33-21(5)28(32(38)43-17-7-2)29(27)24-19-35(23-12-10-9-11-13-23)34-30(24)22-14-15-26(41-8-3)25(18-22)36(39)40/h6-7,9-15,18-19,29,33H,1-2,8,16-17H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 584.63 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3394481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).