4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole

C31H35N3O2 — CID 143483617

IUPAC4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole
SMILESC=C/C=C\C=C(/C)C1=NN(c2ccccc2)C(c2ccccc2)C1.CCc1ccc(O)cc1.NC=O
InChIInChI=1S/C22H22N2.C8H10O.CH3NO/c1-3-4-7-12-18(2)21-17-22(19-13-8-5-9-14-19)24(23-21)20-15-10-6-11-16-20;1-2-7-3-5-8(9)6-4-7;2-1-3/h3-16,22H,1,17H2,2H3;3-6,9H,2H2,1H3;1H,(H2,2,3)/b7-4-,18-12+;;
InChIKeyZWUDQJITKFFNRB-JFMXADFQSA-N
MW481.64 g/mol
LogP6.74
Rot. Bonds6

About 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole

4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole (PubChem CID 143483617) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole
PubChem CID143483617
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole
SMILESC=C/C=C\C=C(/C)C1=NN(c2ccccc2)C(c2ccccc2)C1.CCc1ccc(O)cc1.NC=O
InChIInChI=1S/C22H22N2.C8H10O.CH3NO/c1-3-4-7-12-18(2)21-17-22(19-13-8-5-9-14-19)24(23-21)20-15-10-6-11-16-20;1-2-7-3-5-8(9)6-4-7;2-1-3/h3-16,22H,1,17H2,2H3;3-6,9H,2H2,1H3;1H,(H2,2,3)/b7-4-,18-12+;;
InChIKeyZWUDQJITKFFNRB-JFMXADFQSA-N
XLogP6.74
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole?
The IUPAC name of 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole (CID 143483617) is 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole.
What is the SMILES notation for 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole?
The canonical SMILES for 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole is C=C/C=C\C=C(/C)C1=NN(c2ccccc2)C(c2ccccc2)C1.CCc1ccc(O)cc1.NC=O.
What is the InChIKey of 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole?
The InChIKey is ZWUDQJITKFFNRB-JFMXADFQSA-N. The full InChI is InChI=1S/C22H22N2.C8H10O.CH3NO/c1-3-4-7-12-18(2)21-17-22(19-13-8-5-9-14-19)24(23-21)20-15-10-6-11-16-20;1-2-7-3-5-8(9)6-4-7;2-1-3/h3-16,22H,1,17H2,2H3;3-6,9H,2H2,1H3;1H,(H2,2,3)/b7-4-,18-12+;;.
What are the key properties of 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole?
4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole has a molecular weight of 481.64 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylphenol;formamide;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,3-diphenyl-3,4-dihydropyrazole is sourced from PubChem (CID 143483617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).