6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one

C26H35FN2O — CID 176969311

IUPAC6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
SMILESCC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(F)cc2)C1
InChIInChI=1S/C26H35FN2O/c1-4-7-11-21(9-5-2)26-19-24(28-29-26)12-8-13-25(30)18-22(10-6-3)20-14-16-23(27)17-15-20/h4-5,7,9,11,14-17,22,24,28H,6,8,10,12-13,18-19H2,1-3H3/b7-4?,9-5-,21-11+
InChIKeyMLFZAIOQMKDNIA-DRJPSEGLSA-N
MW410.58 g/mol
LogP6.64
Rot. Bonds12

About 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one

6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (PubChem CID 176969311) has the molecular formula C26H35FN2O and a molecular weight of 410.58 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
PubChem CID176969311
Molecular FormulaC26H35FN2O
Molecular Weight410.58 g/mol
Exact Mass410.27
IUPAC Name6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
SMILESCC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(F)cc2)C1
InChIInChI=1S/C26H35FN2O/c1-4-7-11-21(9-5-2)26-19-24(28-29-26)12-8-13-25(30)18-22(10-6-3)20-14-16-23(27)17-15-20/h4-5,7,9,11,14-17,22,24,28H,6,8,10,12-13,18-19H2,1-3H3/b7-4?,9-5-,21-11+
InChIKeyMLFZAIOQMKDNIA-DRJPSEGLSA-N
XLogP6.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.64
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 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The IUPAC name of 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (CID 176969311) is 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one is CC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(F)cc2)C1.
What is the InChIKey of 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The InChIKey is MLFZAIOQMKDNIA-DRJPSEGLSA-N. The full InChI is InChI=1S/C26H35FN2O/c1-4-7-11-21(9-5-2)26-19-24(28-29-26)12-8-13-25(30)18-22(10-6-3)20-14-16-23(27)17-15-20/h4-5,7,9,11,14-17,22,24,28H,6,8,10,12-13,18-19H2,1-3H3/b7-4?,9-5-,21-11+.
What are the key properties of 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one has a molecular weight of 410.58 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one is sourced from PubChem (CID 176969311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).