1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one

C26H33F3N2O — CID 176969212

IUPAC1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one
SMILESC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H33F3N2O/c1-4-9-19(10-5-2)25-18-23(30-31-25)14-8-15-24(32)17-20(11-6-3)21-12-7-13-22(16-21)26(27,28)29/h4-5,7,9-10,12-13,16,20,23,30H,1,6,8,11,14-15,17-18H2,2-3H3/b10-5-,19-9+
InChIKeyFJQJDRJVQLIZKW-ISHQYZRCSA-N
MW446.56 g/mol
LogP7.12
Rot. Bonds12

About 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one

1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one (PubChem CID 176969212) has the molecular formula C26H33F3N2O and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one.

Molecular Properties

Compound Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one
PubChem CID176969212
Molecular FormulaC26H33F3N2O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one
SMILESC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H33F3N2O/c1-4-9-19(10-5-2)25-18-23(30-31-25)14-8-15-24(32)17-20(11-6-3)21-12-7-13-22(16-21)26(27,28)29/h4-5,7,9-10,12-13,16,20,23,30H,1,6,8,11,14-15,17-18H2,2-3H3/b10-5-,19-9+
InChIKeyFJQJDRJVQLIZKW-ISHQYZRCSA-N
XLogP7.12
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 57.12
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 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one?
The IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one (CID 176969212) is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one.
What is the SMILES notation for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one?
The canonical SMILES for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one is C=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one?
The InChIKey is FJQJDRJVQLIZKW-ISHQYZRCSA-N. The full InChI is InChI=1S/C26H33F3N2O/c1-4-9-19(10-5-2)25-18-23(30-31-25)14-8-15-24(32)17-20(11-6-3)21-12-7-13-22(16-21)26(27,28)29/h4-5,7,9-10,12-13,16,20,23,30H,1,6,8,11,14-15,17-18H2,2-3H3/b10-5-,19-9+.
What are the key properties of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one?
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one has a molecular weight of 446.56 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one is sourced from PubChem (CID 176969212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).