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

C25H35FN2O — CID 176969283

IUPAC5-(2-fluorophenyl)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)c1ccccc1F
InChIInChI=1S/C14H19FO.C11H16N2/c1-3-7-11(10-12(16)4-2)13-8-5-6-9-14(13)15;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h5-6,8-9,11H,3-4,7,10H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+
InChIKeyLIDNORAUOOHOAB-CONVLIDHSA-N
MW398.57 g/mol
LogP6.49
Rot. Bonds9

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

5-(2-fluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole (PubChem CID 176969283) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 5-(2-fluorophenyl)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-fluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole
PubChem CID176969283
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name5-(2-fluorophenyl)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)c1ccccc1F
InChIInChI=1S/C14H19FO.C11H16N2/c1-3-7-11(10-12(16)4-2)13-8-5-6-9-14(13)15;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h5-6,8-9,11H,3-4,7,10H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+
InChIKeyLIDNORAUOOHOAB-CONVLIDHSA-N
XLogP6.49
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.49
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-fluorophenyl)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-fluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole (CID 176969283) is 5-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The InChIKey is LIDNORAUOOHOAB-CONVLIDHSA-N. The full InChI is InChI=1S/C14H19FO.C11H16N2/c1-3-7-11(10-12(16)4-2)13-8-5-6-9-14(13)15;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h5-6,8-9,11H,3-4,7,10H2,1-2H3;4-7,9,12H,1,8H2,2-3H3/b;7-5-,10-6+.
What are the key properties of 5-(2-fluorophenyl)octan-3-one;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
5-(2-fluorophenyl)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 398.57 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)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 176969283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).