3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde

C26H21FN4O3 — CID 136596099

IUPAC3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde
SMILESCc1cccc(F)c1/C=C/c1cccc(/N=N/c2c(C)[nH]n(-c3cccc(C=O)c3)c2=O)c1O
InChIInChI=1S/C26H21FN4O3/c1-16-6-3-10-22(27)21(16)13-12-19-8-5-11-23(25(19)33)28-29-24-17(2)30-31(26(24)34)20-9-4-7-18(14-20)15-32/h3-15,30,33H,1-2H3/b13-12+,29-28+
InChIKeyGKEMTZVBMUFJPL-FAWDECEMSA-N
MW456.48 g/mol
LogP6.03
Rot. Bonds6

About 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde

3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde (PubChem CID 136596099) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde
PubChem CID136596099
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde
SMILESCc1cccc(F)c1/C=C/c1cccc(/N=N/c2c(C)[nH]n(-c3cccc(C=O)c3)c2=O)c1O
InChIInChI=1S/C26H21FN4O3/c1-16-6-3-10-22(27)21(16)13-12-19-8-5-11-23(25(19)33)28-29-24-17(2)30-31(26(24)34)20-9-4-7-18(14-20)15-32/h3-15,30,33H,1-2H3/b13-12+,29-28+
InChIKeyGKEMTZVBMUFJPL-FAWDECEMSA-N
XLogP6.03
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde?
The IUPAC name of 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde (CID 136596099) is 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde.
What is the SMILES notation for 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde?
The canonical SMILES for 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde is Cc1cccc(F)c1/C=C/c1cccc(/N=N/c2c(C)[nH]n(-c3cccc(C=O)c3)c2=O)c1O.
What is the InChIKey of 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde?
The InChIKey is GKEMTZVBMUFJPL-FAWDECEMSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-16-6-3-10-22(27)21(16)13-12-19-8-5-11-23(25(19)33)28-29-24-17(2)30-31(26(24)34)20-9-4-7-18(14-20)15-32/h3-15,30,33H,1-2H3/b13-12+,29-28+.
What are the key properties of 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde?
3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde has a molecular weight of 456.48 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(E)-2-(2-fluoro-6-methylphenyl)ethenyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzaldehyde is sourced from PubChem (CID 136596099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).