2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one

C23H19ClFN3O2 — CID 135509704

IUPAC2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1[nH]nc(/N=C/C2=C(O)CC(c3ccc(F)cc3)CC2=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClFN3O2/c1-13-22(15-2-6-17(24)7-3-15)23(28-27-13)26-12-19-20(29)10-16(11-21(19)30)14-4-8-18(25)9-5-14/h2-9,12,16,29H,10-11H2,1H3,(H,27,28)/b26-12+
InChIKeyOXMLSMBMPJIECA-RPPGKUMJSA-N
MW423.88 g/mol
LogP5.84
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one

2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135509704) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135509704
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Name2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1[nH]nc(/N=C/C2=C(O)CC(c3ccc(F)cc3)CC2=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClFN3O2/c1-13-22(15-2-6-17(24)7-3-15)23(28-27-13)26-12-19-20(29)10-16(11-21(19)30)14-4-8-18(25)9-5-14/h2-9,12,16,29H,10-11H2,1H3,(H,27,28)/b26-12+
InChIKeyOXMLSMBMPJIECA-RPPGKUMJSA-N
XLogP5.84
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.84
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

5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135456293
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
N-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-1-(2-methoxyphenyl)methanimine
CID 171980968
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135447551
3-hydroxy-5-(4-methoxyphenyl)-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135442021
N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135472726
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one
CID 146438355
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
CID 163690719
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 135509704) is 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one is Cc1[nH]nc(/N=C/C2=C(O)CC(c3ccc(F)cc3)CC2=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is OXMLSMBMPJIECA-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-13-22(15-2-6-17(24)7-3-15)23(28-27-13)26-12-19-20(29)10-16(11-21(19)30)14-4-8-18(25)9-5-14/h2-9,12,16,29H,10-11H2,1H3,(H,27,28)/b26-12+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one?
2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 423.88 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(4-fluorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135509704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).