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

C26H34F2N2O — CID 176969069

IUPAC6-(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
SMILESC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(F)c(C)c(F)c2)C1
InChIInChI=1S/C26H34F2N2O/c1-5-9-19(10-6-2)26-17-22(29-30-26)12-8-13-23(31)14-20(11-7-3)21-15-24(27)18(4)25(28)16-21/h5-6,9-10,15-16,20,22,29H,1,7-8,11-14,17H2,2-4H3/b10-6-,19-9+
InChIKeyAZJIBNRJBWZMAE-AWKGDJPMSA-N
MW428.57 g/mol
LogP6.69
Rot. Bonds12

About 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

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 (PubChem CID 176969069) has the molecular formula C26H34F2N2O and a molecular weight of 428.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID176969069
Molecular FormulaC26H34F2N2O
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name6-(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
SMILESC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(F)c(C)c(F)c2)C1
InChIInChI=1S/C26H34F2N2O/c1-5-9-19(10-6-2)26-17-22(29-30-26)12-8-13-23(31)14-20(11-7-3)21-15-24(27)18(4)25(28)16-21/h5-6,9-10,15-16,20,22,29H,1,7-8,11-14,17H2,2-4H3/b10-6-,19-9+
InChIKeyAZJIBNRJBWZMAE-AWKGDJPMSA-N
XLogP6.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.69
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(F)c(C)c(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is AZJIBNRJBWZMAE-AWKGDJPMSA-N. The full InChI is InChI=1S/C26H34F2N2O/c1-5-9-19(10-6-2)26-17-22(29-30-26)12-8-13-23(31)14-20(11-7-3)21-15-24(27)18(4)25(28)16-21/h5-6,9-10,15-16,20,22,29H,1,7-8,11-14,17H2,2-4H3/b10-6-,19-9+.
What are the key properties of 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?
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 has a molecular weight of 428.57 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176969069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).