5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole

C26H36F2N2O — CID 176969229

IUPAC5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
SMILESCC=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2O.C12H18N2/c1-3-5-10(8-12(17)4-2)13-7-6-11(15)9-14(13)16;1-4-6-8-11(7-5-2)12-9-10(3)13-14-12/h6-7,9-10H,3-5,8H2,1-2H3;4-8,10,13H,9H2,1-3H3/b;6-4?,7-5-,11-8+
InChIKeyRVZCYEQKCTYZIS-MMWFQLFXSA-N
MW430.58 g/mol
LogP7.02
Rot. Bonds9

About 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole

5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole (PubChem CID 176969229) has the molecular formula C26H36F2N2O and a molecular weight of 430.58 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
PubChem CID176969229
Molecular FormulaC26H36F2N2O
Molecular Weight430.58 g/mol
Exact Mass430.28
IUPAC Name5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
SMILESCC=C/C=C(\C=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2O.C12H18N2/c1-3-5-10(8-12(17)4-2)13-7-6-11(15)9-14(13)16;1-4-6-8-11(7-5-2)12-9-10(3)13-14-12/h6-7,9-10H,3-5,8H2,1-2H3;4-8,10,13H,9H2,1-3H3/b;6-4?,7-5-,11-8+
InChIKeyRVZCYEQKCTYZIS-MMWFQLFXSA-N
XLogP7.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 57.02
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;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole (CID 176969229) is 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole is CC=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;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
The InChIKey is RVZCYEQKCTYZIS-MMWFQLFXSA-N. The full InChI is InChI=1S/C14H18F2O.C12H18N2/c1-3-5-10(8-12(17)4-2)13-7-6-11(15)9-14(13)16;1-4-6-8-11(7-5-2)12-9-10(3)13-14-12/h6-7,9-10H,3-5,8H2,1-2H3;4-8,10,13H,9H2,1-3H3/b;6-4?,7-5-,11-8+.
What are the key properties of 5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
5-(2,4-difluorophenyl)octan-3-one;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole has a molecular weight of 430.58 g/mol, XLogP of 7.02, 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;5-methyl-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 176969229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).