3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one

C26H27N3O5 — CID 135490332

IUPAC3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cc(C2CC(=O)C(/C=N/c3n[nH]c(C)c3-c3ccccc3)=C(O)C2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O5/c1-15-24(16-8-6-5-7-9-16)26(29-28-15)27-14-19-20(30)10-17(11-21(19)31)18-12-22(32-2)25(34-4)23(13-18)33-3/h5-9,12-14,17,30H,10-11H2,1-4H3,(H,28,29)/b27-14+
InChIKeyDGLIZKUUZYVZPB-MZJWZYIUSA-N
MW461.52 g/mol
LogP5.07
Rot. Bonds7

About 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one

3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135490332) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
PubChem CID135490332
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cc(C2CC(=O)C(/C=N/c3n[nH]c(C)c3-c3ccccc3)=C(O)C2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O5/c1-15-24(16-8-6-5-7-9-16)26(29-28-15)27-14-19-20(30)10-17(11-21(19)31)18-12-22(32-2)25(34-4)23(13-18)33-3/h5-9,12-14,17,30H,10-11H2,1-4H3,(H,28,29)/b27-14+
InChIKeyDGLIZKUUZYVZPB-MZJWZYIUSA-N
XLogP5.07
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135400064
5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135456293
2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 135509704
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
2-methyl-3-phenyl-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504011
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135422375
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-5-(4-methoxyphenyl)-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135442021
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one (CID 135490332) is 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one is COc1cc(C2CC(=O)C(/C=N/c3n[nH]c(C)c3-c3ccccc3)=C(O)C2)cc(OC)c1OC.
What is the InChIKey of 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is DGLIZKUUZYVZPB-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-15-24(16-8-6-5-7-9-16)26(29-28-15)27-14-19-20(30)10-17(11-21(19)31)18-12-22(32-2)25(34-4)23(13-18)33-3/h5-9,12-14,17,30H,10-11H2,1-4H3,(H,28,29)/b27-14+.
What are the key properties of 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one?
3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 461.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135490332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).