5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole

C25H34F2N2O — CID 176969131

IUPAC5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole
SMILESC=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2O.C11H16N2/c1-3-5-10(8-12(17)4-2)13-7-6-11(15)9-14(13)16;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h6-7,9-10H,3-5,8H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+
InChIKeyOKLVHOSVZBOVTR-CONVLIDHSA-N
MW416.56 g/mol
LogP6.63
Rot. Bonds9

About 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole

5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole (PubChem CID 176969131) has the molecular formula C25H34F2N2O and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole
PubChem CID176969131
Molecular FormulaC25H34F2N2O
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole
SMILESC=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2O.C11H16N2/c1-3-5-10(8-12(17)4-2)13-7-6-11(15)9-14(13)16;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h6-7,9-10H,3-5,8H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+
InChIKeyOKLVHOSVZBOVTR-CONVLIDHSA-N
XLogP6.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole (CID 176969131) is 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole is C=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The InChIKey is OKLVHOSVZBOVTR-CONVLIDHSA-N. The full InChI is InChI=1S/C14H18F2O.C11H16N2/c1-3-5-10(8-12(17)4-2)13-7-6-11(15)9-14(13)16;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h6-7,9-10H,3-5,8H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+.
What are the key properties of 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole has a molecular weight of 416.56 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 176969131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).