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

C23H20ClN3O2 — CID 135456293

IUPAC5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1[nH]nc(/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)c1-c1ccccc1
InChIInChI=1S/C23H20ClN3O2/c1-14-22(16-5-3-2-4-6-16)23(27-26-14)25-13-19-20(28)11-17(12-21(19)29)15-7-9-18(24)10-8-15/h2-10,13,17,28H,11-12H2,1H3,(H,26,27)/b25-13+
InChIKeySEHPYXGRPNSJTO-DHRITJCHSA-N
MW405.89 g/mol
LogP5.70
Rot. Bonds4

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

5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135456293) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135456293
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1[nH]nc(/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)c1-c1ccccc1
InChIInChI=1S/C23H20ClN3O2/c1-14-22(16-5-3-2-4-6-16)23(27-26-14)25-13-19-20(28)11-17(12-21(19)29)15-7-9-18(24)10-8-15/h2-10,13,17,28H,11-12H2,1H3,(H,26,27)/b25-13+
InChIKeySEHPYXGRPNSJTO-DHRITJCHSA-N
XLogP5.70
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135400064
3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
CID 135490332
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135422375
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135447551
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one
CID 146438355
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one (CID 135456293) is 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one is Cc1[nH]nc(/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)c1-c1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is SEHPYXGRPNSJTO-DHRITJCHSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-14-22(16-5-3-2-4-6-16)23(27-26-14)25-13-19-20(28)11-17(12-21(19)29)15-7-9-18(24)10-8-15/h2-10,13,17,28H,11-12H2,1H3,(H,26,27)/b25-13+.
What are the key properties of 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?
5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 405.89 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135456293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).