(E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine

C23H16Cl2FN3O — CID 127025161

IUPAC(E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H16Cl2FN3O/c24-19-9-6-17(22(25)12-19)15-30-27-13-18-14-29(21-4-2-1-3-5-21)28-23(18)16-7-10-20(26)11-8-16/h1-14H,15H2/b27-13+
InChIKeySHDGUODFSHEROS-UVHMKAGCSA-N
MW440.31 g/mol
LogP6.54
Rot. Bonds6

About (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine

(E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine (PubChem CID 127025161) has the molecular formula C23H16Cl2FN3O and a molecular weight of 440.31 g/mol. Its IUPAC name is (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine
PubChem CID127025161
Molecular FormulaC23H16Cl2FN3O
Molecular Weight440.31 g/mol
Exact Mass439.07
IUPAC Name(E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H16Cl2FN3O/c24-19-9-6-17(22(25)12-19)15-30-27-13-18-14-29(21-4-2-1-3-5-21)28-23(18)16-7-10-20(26)11-8-16/h1-14H,15H2/b27-13+
InChIKeySHDGUODFSHEROS-UVHMKAGCSA-N
XLogP6.54
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.31
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine (CID 127025161) is (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine is Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is SHDGUODFSHEROS-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O/c24-19-9-6-17(22(25)12-19)15-30-27-13-18-14-29(21-4-2-1-3-5-21)28-23(18)16-7-10-20(26)11-8-16/h1-14H,15H2/b27-13+.
What are the key properties of (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine?
(E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 440.31 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dichlorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 127025161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).