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

C25H32F2N2O — CID 176969186

IUPAC6-(3,4-difluorophenyl)-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)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H32F2N2O/c1-4-8-18(9-5-2)25-17-21(28-29-25)11-7-12-22(30)15-19(10-6-3)20-13-14-23(26)24(27)16-20/h4-5,8-9,13-14,16,19,21,28H,1,6-7,10-12,15,17H2,2-3H3/b9-5-,18-8+
InChIKeyPVTROLFDFLQYDQ-MZHOJPJSSA-N
MW414.54 g/mol
LogP6.38
Rot. Bonds12

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

6-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (PubChem CID 176969186) has the molecular formula C25H32F2N2O and a molecular weight of 414.54 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
PubChem CID176969186
Molecular FormulaC25H32F2N2O
Molecular Weight414.54 g/mol
Exact Mass414.25
IUPAC Name6-(3,4-difluorophenyl)-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)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H32F2N2O/c1-4-8-18(9-5-2)25-17-21(28-29-25)11-7-12-22(30)15-19(10-6-3)20-13-14-23(26)24(27)16-20/h4-5,8-9,13-14,16,19,21,28H,1,6-7,10-12,15,17H2,2-3H3/b9-5-,18-8+
InChIKeyPVTROLFDFLQYDQ-MZHOJPJSSA-N
XLogP6.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.38
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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (CID 176969186) is 6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 6-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The InChIKey is PVTROLFDFLQYDQ-MZHOJPJSSA-N. The full InChI is InChI=1S/C25H32F2N2O/c1-4-8-18(9-5-2)25-17-21(28-29-25)11-7-12-22(30)15-19(10-6-3)20-13-14-23(26)24(27)16-20/h4-5,8-9,13-14,16,19,21,28H,1,6-7,10-12,15,17H2,2-3H3/b9-5-,18-8+.
What are the key properties of 6-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
6-(3,4-difluorophenyl)-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 414.54 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-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 176969186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).