3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one

C26H35F3N2O — CID 176969292

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
SMILESC=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O.C11H16N2/c1-3-6-11(10-14(19)4-2)12-7-5-8-13(9-12)15(16,17)18;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h5,7-9,11H,3-4,6,10H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+
InChIKeyUWQKZJCXRSIVMS-CONVLIDHSA-N
MW448.57 g/mol
LogP7.37
Rot. Bonds9

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one (PubChem CID 176969292) has the molecular formula C26H35F3N2O and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
PubChem CID176969292
Molecular FormulaC26H35F3N2O
Molecular Weight448.57 g/mol
Exact Mass448.27
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
SMILESC=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O.C11H16N2/c1-3-6-11(10-14(19)4-2)12-7-5-8-13(9-12)15(16,17)18;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h5,7-9,11H,3-4,6,10H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+
InChIKeyUWQKZJCXRSIVMS-CONVLIDHSA-N
XLogP7.37
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 11345864
cis-4,5-Diphenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 129783742
1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone
CID 134950669
phenyl-[(4S,5R)-4-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 139050262
phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone
CID 139050263
5-methyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 12449532
4-methyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 12449534
6-(3,5-difluoro-4-methylphenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969069
acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
CID 176969071
1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane
CID 176969075
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
CID 176969112
6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969168

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one (CID 176969292) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one is C=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one?
The InChIKey is UWQKZJCXRSIVMS-CONVLIDHSA-N. The full InChI is InChI=1S/C15H19F3O.C11H16N2/c1-3-6-11(10-14(19)4-2)12-7-5-8-13(9-12)15(16,17)18;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h5,7-9,11H,3-4,6,10H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one has a molecular weight of 448.57 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one is sourced from PubChem (CID 176969292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).