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

C23H17ClFN3O — CID 127025163

IUPAC(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine
SMILESFc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClFN3O/c24-20-12-10-17(11-13-20)23-19(15-28(27-23)21-7-2-1-3-8-21)14-26-29-16-18-6-4-5-9-22(18)25/h1-15H,16H2/b26-14+
InChIKeyPJNGAFLSXJLTLQ-VULFUBBASA-N
MW405.86 g/mol
LogP5.88
Rot. Bonds6

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

(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine (PubChem CID 127025163) has the molecular formula C23H17ClFN3O and a molecular weight of 405.86 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine
PubChem CID127025163
Molecular FormulaC23H17ClFN3O
Molecular Weight405.86 g/mol
Exact Mass405.10
IUPAC Name(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine
SMILESFc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClFN3O/c24-20-12-10-17(11-13-20)23-19(15-28(27-23)21-7-2-1-3-8-21)14-26-29-16-18-6-4-5-9-22(18)25/h1-15H,16H2/b26-14+
InChIKeyPJNGAFLSXJLTLQ-VULFUBBASA-N
XLogP5.88
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.86
LogP ≤ 55.88
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-fluorophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine (CID 127025163) is (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine is Fc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine?
The InChIKey is PJNGAFLSXJLTLQ-VULFUBBASA-N. The full InChI is InChI=1S/C23H17ClFN3O/c24-20-12-10-17(11-13-20)23-19(15-28(27-23)21-7-2-1-3-8-21)14-26-29-16-18-6-4-5-9-22(18)25/h1-15H,16H2/b26-14+.
What are the key properties of (E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine?
(E)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[(2-fluorophenyl)methoxy]methanimine has a molecular weight of 405.86 g/mol, XLogP of 5.88, 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-fluorophenyl)methoxy]methanimine is sourced from PubChem (CID 127025163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).