[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate

C23H17F2N3O2 — CID 174658726

IUPAC[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2OC=NOCc2ccccc2F)cc1
InChIInChI=1S/C23H17F2N3O2/c24-19-12-10-17(11-13-19)23-22(14-28(27-23)20-7-2-1-3-8-20)29-16-26-30-15-18-6-4-5-9-21(18)25/h1-14,16H,15H2
InChIKeyGYDMNZYKWQGLCM-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.36
Rot. Bonds7

About [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate

[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate (PubChem CID 174658726) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate
PubChem CID174658726
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2OC=NOCc2ccccc2F)cc1
InChIInChI=1S/C23H17F2N3O2/c24-19-12-10-17(11-13-19)23-22(14-28(27-23)20-7-2-1-3-8-20)29-16-26-30-15-18-6-4-5-9-21(18)25/h1-14,16H,15H2
InChIKeyGYDMNZYKWQGLCM-UHFFFAOYSA-N
XLogP5.36
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate?
The IUPAC name of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate (CID 174658726) is [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate?
The canonical SMILES for [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate is Fc1ccc(-c2nn(-c3ccccc3)cc2OC=NOCc2ccccc2F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate?
The InChIKey is GYDMNZYKWQGLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c24-19-12-10-17(11-13-19)23-22(14-28(27-23)20-7-2-1-3-8-20)29-16-26-30-15-18-6-4-5-9-21(18)25/h1-14,16H,15H2.
What are the key properties of [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate?
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate has a molecular weight of 405.40 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl] N-[(2-fluorophenyl)methoxy]methanimidate is sourced from PubChem (CID 174658726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).