acetylene;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

C27H37FN2O — CID 176969102

IUPACacetylene;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
SMILESC#C.C/C=C\C(=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C25H35FN2O.C2H2/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;1-2/h5,7,9,13-15,20,23,27H,6,8,10-12,16-17H2,1-4H3;1-2H/b9-5-,19-7+;
InChIKeyDETGDQVUXFDLOS-RUGGIBODSA-N
MW424.60 g/mol
LogP6.64
Rot. Bonds11

About acetylene;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

acetylene;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 176969102) has the molecular formula C27H37FN2O and a molecular weight of 424.60 g/mol. Its IUPAC name is acetylene;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 Nameacetylene;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 CID176969102
Molecular FormulaC27H37FN2O
Molecular Weight424.60 g/mol
Exact Mass424.29
IUPAC Nameacetylene;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
SMILESC#C.C/C=C\C(=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C25H35FN2O.C2H2/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;1-2/h5,7,9,13-15,20,23,27H,6,8,10-12,16-17H2,1-4H3;1-2H/b9-5-,19-7+;
InChIKeyDETGDQVUXFDLOS-RUGGIBODSA-N
XLogP6.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;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 acetylene;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 176969102) is acetylene;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 acetylene;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 acetylene;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(=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(C)cc(F)c2)C1.
What is the InChIKey of acetylene;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 DETGDQVUXFDLOS-RUGGIBODSA-N. The full InChI is InChI=1S/C25H35FN2O.C2H2/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;1-2/h5,7,9,13-15,20,23,27H,6,8,10-12,16-17H2,1-4H3;1-2H/b9-5-,19-7+;.
What are the key properties of acetylene;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?
acetylene;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 424.60 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;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 176969102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).