3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one

C26H32N2O2 — CID 68913643

IUPAC3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one
SMILESCCCCCCn1nc(-c2ccc(C)cc2)cc1CCC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C26H32N2O2/c1-4-5-6-7-16-28-23(18-24(27-28)21-10-8-19(2)9-11-21)13-15-26(30)22-12-14-25(29)20(3)17-22/h8-12,14,17-18,29H,4-7,13,15-16H2,1-3H3
InChIKeyONSTVOLNHATRBB-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.27
Rot. Bonds10

About 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one

3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one (PubChem CID 68913643) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one
PubChem CID68913643
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one
SMILESCCCCCCn1nc(-c2ccc(C)cc2)cc1CCC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C26H32N2O2/c1-4-5-6-7-16-28-23(18-24(27-28)21-10-8-19(2)9-11-21)13-15-26(30)22-12-14-25(29)20(3)17-22/h8-12,14,17-18,29H,4-7,13,15-16H2,1-3H3
InChIKeyONSTVOLNHATRBB-UHFFFAOYSA-N
XLogP6.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 58230292
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
2-butyl-4-(2-hydroxypropan-2-yl)-6-(4-methylphenyl)pyridazin-3-one
CID 82447051
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
3-(2-hydroxy-5-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 102344252
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157

Frequently Asked Questions

What is the IUPAC name of 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one?
The IUPAC name of 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one (CID 68913643) is 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one?
The canonical SMILES for 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one is CCCCCCn1nc(-c2ccc(C)cc2)cc1CCC(=O)c1ccc(O)c(C)c1.
What is the InChIKey of 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one?
The InChIKey is ONSTVOLNHATRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-5-6-7-16-28-23(18-24(27-28)21-10-8-19(2)9-11-21)13-15-26(30)22-12-14-25(29)20(3)17-22/h8-12,14,17-18,29H,4-7,13,15-16H2,1-3H3.
What are the key properties of 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one?
3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one has a molecular weight of 404.55 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 68913643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).