6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one

C25H35FN2O — CID 176969103

IUPAC6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
SMILESC/C=C\C(=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C25H35FN2O/c1-5-9-19(7-3)25-17-23(27-28-25)11-8-12-24(29)16-20(10-6-2)21-13-18(4)14-22(26)15-21/h5,7,9,13-15,20,23,27H,6,8,10-12,16-17H2,1-4H3/b9-5-,19-7+
InChIKeyWKTZZQYGCRIMFA-LDVUJCOGSA-N
MW398.57 g/mol
LogP6.39
Rot. Bonds11

About 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one

6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (PubChem CID 176969103) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one.

Molecular Properties

Compound Name6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
PubChem CID176969103
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
SMILESC/C=C\C(=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C25H35FN2O/c1-5-9-19(7-3)25-17-23(27-28-25)11-8-12-24(29)16-20(10-6-2)21-13-18(4)14-22(26)15-21/h5,7,9,13-15,20,23,27H,6,8,10-12,16-17H2,1-4H3/b9-5-,19-7+
InChIKeyWKTZZQYGCRIMFA-LDVUJCOGSA-N
XLogP6.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The IUPAC name of 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (CID 176969103) is 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one.
What is the SMILES notation for 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The canonical SMILES for 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one is C/C=C\C(=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)cc(F)c2)C1.
What is the InChIKey of 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The InChIKey is WKTZZQYGCRIMFA-LDVUJCOGSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-5-9-19(7-3)25-17-23(27-28-25)11-8-12-24(29)16-20(10-6-2)21-13-18(4)14-22(26)15-21/h5,7,9,13-15,20,23,27H,6,8,10-12,16-17H2,1-4H3/b9-5-,19-7+.
What are the key properties of 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one has a molecular weight of 398.57 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one is sourced from PubChem (CID 176969103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).