6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole

C29H42ClFN2O — CID 176969397

IUPAC6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
SMILESC/C=C\C(=C/C=C/CC)C1=NNC(C)C1.CCCC(=O)CC(CCC)c1cc(C)c(Cl)c(F)c1
InChIInChI=1S/C16H22ClFO.C13H20N2/c1-4-6-12(9-14(19)7-5-2)13-8-11(3)16(17)15(18)10-13;1-4-6-7-9-12(8-5-2)13-10-11(3)14-15-13/h8,10,12H,4-7,9H2,1-3H3;5-9,11,14H,4,10H2,1-3H3/b;7-6+,8-5-,12-9+
InChIKeyOXQZBZJQORMKBE-QMHJQMMRSA-N
MW489.12 g/mol
LogP8.62
Rot. Bonds11

About 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole

6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole (PubChem CID 176969397) has the molecular formula C29H42ClFN2O and a molecular weight of 489.12 g/mol. Its IUPAC name is 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
PubChem CID176969397
Molecular FormulaC29H42ClFN2O
Molecular Weight489.12 g/mol
Exact Mass488.30
IUPAC Name6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
SMILESC/C=C\C(=C/C=C/CC)C1=NNC(C)C1.CCCC(=O)CC(CCC)c1cc(C)c(Cl)c(F)c1
InChIInChI=1S/C16H22ClFO.C13H20N2/c1-4-6-12(9-14(19)7-5-2)13-8-11(3)16(17)15(18)10-13;1-4-6-7-9-12(8-5-2)13-10-11(3)14-15-13/h8,10,12H,4-7,9H2,1-3H3;5-9,11,14H,4,10H2,1-3H3/b;7-6+,8-5-,12-9+
InChIKeyOXQZBZJQORMKBE-QMHJQMMRSA-N
XLogP8.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.12
LogP ≤ 58.62
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-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
The IUPAC name of 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole (CID 176969397) is 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole is C/C=C\C(=C/C=C/CC)C1=NNC(C)C1.CCCC(=O)CC(CCC)c1cc(C)c(Cl)c(F)c1.
What is the InChIKey of 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
The InChIKey is OXQZBZJQORMKBE-QMHJQMMRSA-N. The full InChI is InChI=1S/C16H22ClFO.C13H20N2/c1-4-6-12(9-14(19)7-5-2)13-8-11(3)16(17)15(18)10-13;1-4-6-7-9-12(8-5-2)13-10-11(3)14-15-13/h8,10,12H,4-7,9H2,1-3H3;5-9,11,14H,4,10H2,1-3H3/b;7-6+,8-5-,12-9+.
What are the key properties of 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole?
6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole has a molecular weight of 489.12 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 176969397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).