1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine

C23H15Cl3FN3O — CID 146037860

IUPAC1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine
SMILESFc1ccc(/N=C/c2c(COc3ccc(Cl)cc3Cl)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C23H15Cl3FN3O/c24-15-6-11-22(20(25)12-15)31-14-21-19(13-28-17-9-7-16(27)8-10-17)23(26)30(29-21)18-4-2-1-3-5-18/h1-13H,14H2/b28-13+
InChIKeyGTVVOZLVJRUJTN-XODNFHPESA-N
MW474.75 g/mol
LogP7.30
Rot. Bonds6

About 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine

1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine (PubChem CID 146037860) has the molecular formula C23H15Cl3FN3O and a molecular weight of 474.75 g/mol. Its IUPAC name is 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine.

Molecular Properties

Compound Name1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine
PubChem CID146037860
Molecular FormulaC23H15Cl3FN3O
Molecular Weight474.75 g/mol
Exact Mass473.03
IUPAC Name1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine
SMILESFc1ccc(/N=C/c2c(COc3ccc(Cl)cc3Cl)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C23H15Cl3FN3O/c24-15-6-11-22(20(25)12-15)31-14-21-19(13-28-17-9-7-16(27)8-10-17)23(26)30(29-21)18-4-2-1-3-5-18/h1-13H,14H2/b28-13+
InChIKeyGTVVOZLVJRUJTN-XODNFHPESA-N
XLogP7.30
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.75
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine?
The IUPAC name of 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine (CID 146037860) is 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine.
What is the SMILES notation for 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine?
The canonical SMILES for 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine is Fc1ccc(/N=C/c2c(COc3ccc(Cl)cc3Cl)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine?
The InChIKey is GTVVOZLVJRUJTN-XODNFHPESA-N. The full InChI is InChI=1S/C23H15Cl3FN3O/c24-15-6-11-22(20(25)12-15)31-14-21-19(13-28-17-9-7-16(27)8-10-17)23(26)30(29-21)18-4-2-1-3-5-18/h1-13H,14H2/b28-13+.
What are the key properties of 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine?
1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine has a molecular weight of 474.75 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(2,4-dichlorophenoxy)methyl]-1-phenylpyrazol-4-yl]-N-(4-fluorophenyl)methanimine is sourced from PubChem (CID 146037860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).