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

C29H41FN2O — CID 176969168

IUPAC6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
SMILESC/C=C\C(=C/C=C/CC)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)c(C)c(F)c2)C1
InChIInChI=1S/C29H41FN2O/c1-6-9-10-14-23(12-7-2)29-20-26(31-32-29)15-11-16-27(33)18-24(13-8-3)25-17-21(4)22(5)28(30)19-25/h7,9-10,12,14,17,19,24,26,31H,6,8,11,13,15-16,18,20H2,1-5H3/b10-9+,12-7-,23-14+
InChIKeyDFYRCLPCUQRDOT-IDNJVAFUSA-N
MW452.66 g/mol
LogP7.64
Rot. Bonds13

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

6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (PubChem CID 176969168) has the molecular formula C29H41FN2O and a molecular weight of 452.66 g/mol. Its IUPAC name is 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
PubChem CID176969168
Molecular FormulaC29H41FN2O
Molecular Weight452.66 g/mol
Exact Mass452.32
IUPAC Name6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
SMILESC/C=C\C(=C/C=C/CC)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)c(C)c(F)c2)C1
InChIInChI=1S/C29H41FN2O/c1-6-9-10-14-23(12-7-2)29-20-26(31-32-29)15-11-16-27(33)18-24(13-8-3)25-17-21(4)22(5)28(30)19-25/h7,9-10,12,14,17,19,24,26,31H,6,8,11,13,15-16,18,20H2,1-5H3/b10-9+,12-7-,23-14+
InChIKeyDFYRCLPCUQRDOT-IDNJVAFUSA-N
XLogP7.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.64
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-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The IUPAC name of 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one (CID 176969168) is 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one.
What is the SMILES notation for 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The canonical SMILES for 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one is C/C=C\C(=C/C=C/CC)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)c(C)c(F)c2)C1.
What is the InChIKey of 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
The InChIKey is DFYRCLPCUQRDOT-IDNJVAFUSA-N. The full InChI is InChI=1S/C29H41FN2O/c1-6-9-10-14-23(12-7-2)29-20-26(31-32-29)15-11-16-27(33)18-24(13-8-3)25-17-21(4)22(5)28(30)19-25/h7,9-10,12,14,17,19,24,26,31H,6,8,11,13,15-16,18,20H2,1-5H3/b10-9+,12-7-,23-14+.
What are the key properties of 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one?
6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one has a molecular weight of 452.66 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one is sourced from PubChem (CID 176969168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).