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

C23H16Cl3N3O — CID 127025164

IUPAC(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H16Cl3N3O/c24-19-9-6-16(7-10-19)23-18(14-29(28-23)21-4-2-1-3-5-21)13-27-30-15-17-8-11-20(25)12-22(17)26/h1-14H,15H2/b27-13+
InChIKeyPMHKAOWSPFYZOS-UVHMKAGCSA-N
MW456.76 g/mol
LogP7.05
Rot. Bonds6

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

(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine (PubChem CID 127025164) has the molecular formula C23H16Cl3N3O and a molecular weight of 456.76 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
PubChem CID127025164
Molecular FormulaC23H16Cl3N3O
Molecular Weight456.76 g/mol
Exact Mass455.04
IUPAC Name(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H16Cl3N3O/c24-19-9-6-16(7-10-19)23-18(14-29(28-23)21-4-2-1-3-5-21)13-27-30-15-17-8-11-20(25)12-22(17)26/h1-14H,15H2/b27-13+
InChIKeyPMHKAOWSPFYZOS-UVHMKAGCSA-N
XLogP7.05
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.05
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)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine (CID 127025164) is (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine is Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The InChIKey is PMHKAOWSPFYZOS-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H16Cl3N3O/c24-19-9-6-16(7-10-19)23-18(14-29(28-23)21-4-2-1-3-5-21)13-27-30-15-17-8-11-20(25)12-22(17)26/h1-14H,15H2/b27-13+.
What are the key properties of (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine has a molecular weight of 456.76 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2,4-dichlorophenyl)methoxy]methanimine is sourced from PubChem (CID 127025164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).