[4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate

C28H20FN3O3S — CID 126016476

IUPAC[4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C=Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H20FN3O3S/c29-23-13-17-26(18-14-23)36(33,34)35-25-15-11-21(12-16-25)20-30-28-19-27(22-7-3-1-4-8-22)31-32(28)24-9-5-2-6-10-24/h1-20H
InChIKeyCHGMYGQPMPKRES-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.20
Rot. Bonds7

About [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate

[4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 126016476) has the molecular formula C28H20FN3O3S and a molecular weight of 497.55 g/mol. Its IUPAC name is [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID126016476
Molecular FormulaC28H20FN3O3S
Molecular Weight497.55 g/mol
Exact Mass497.12
IUPAC Name[4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C=Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H20FN3O3S/c29-23-13-17-26(18-14-23)36(33,34)35-25-15-11-21(12-16-25)20-30-28-19-27(22-7-3-1-4-8-22)31-32(28)24-9-5-2-6-10-24/h1-20H
InChIKeyCHGMYGQPMPKRES-UHFFFAOYSA-N
XLogP6.20
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate (CID 126016476) is [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(C=Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is CHGMYGQPMPKRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O3S/c29-23-13-17-26(18-14-23)36(33,34)35-25-15-11-21(12-16-25)20-30-28-19-27(22-7-3-1-4-8-22)31-32(28)24-9-5-2-6-10-24/h1-20H.
What are the key properties of [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate?
[4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 497.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 126016476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).