5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one

C33H46N2O2 — CID 154229841

IUPAC5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCCCCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1
InChIInChI=1S/C33H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32-31(27-28-23-25-30(36)26-24-28)33(37)35(34-32)29-20-17-16-18-21-29/h16-18,20-21,23-27,36H,2-15,19,22H2,1H3
InChIKeyXHGQMMMQGXFYNH-UHFFFAOYSA-N
MW502.74 g/mol
LogP9.44
Rot. Bonds18

About 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one

5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 154229841) has the molecular formula C33H46N2O2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID154229841
Molecular FormulaC33H46N2O2
Molecular Weight502.74 g/mol
Exact Mass502.36
IUPAC Name5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCCCCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1
InChIInChI=1S/C33H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32-31(27-28-23-25-30(36)26-24-28)33(37)35(34-32)29-20-17-16-18-21-29/h16-18,20-21,23-27,36H,2-15,19,22H2,1H3
InChIKeyXHGQMMMQGXFYNH-UHFFFAOYSA-N
XLogP9.44
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 143349095
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide
CID 135996796
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 59894717
4-[5-oxo-4-[[4-[2-[4-[[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 72590189
2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 163165382
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
2-decyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 163139294

Frequently Asked Questions

What is the IUPAC name of 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one (CID 154229841) is 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one is CCCCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1.
What is the InChIKey of 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is XHGQMMMQGXFYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32-31(27-28-23-25-30(36)26-24-28)33(37)35(34-32)29-20-17-16-18-21-29/h16-18,20-21,23-27,36H,2-15,19,22H2,1H3.
What are the key properties of 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one?
5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 502.74 g/mol, XLogP of 9.44, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 154229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).