9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid

C23H15F3N4O2 — CID 117074074

IUPAC9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1
InChIInChI=1S/C21H14N4.C2HF3O2/c1-3-16(20-8-10-24-25-20)4-2-14(1)17-11-18-19-13-22-9-7-15(19)5-6-21(18)23-12-17;3-2(4,5)1(6)7/h1-13H,(H,24,25);(H,6,7)
InChIKeyYSBZECDCTDLGPK-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.47
Rot. Bonds2

About 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid

9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid (PubChem CID 117074074) has the molecular formula C23H15F3N4O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid
PubChem CID117074074
Molecular FormulaC23H15F3N4O2
Molecular Weight436.39 g/mol
Exact Mass436.11
IUPAC Name9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1
InChIInChI=1S/C21H14N4.C2HF3O2/c1-3-16(20-8-10-24-25-20)4-2-14(1)17-11-18-19-13-22-9-7-15(19)5-6-21(18)23-12-17;3-2(4,5)1(6)7/h1-13H,(H,24,25);(H,6,7)
InChIKeyYSBZECDCTDLGPK-UHFFFAOYSA-N
XLogP5.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid 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 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid (CID 117074074) is 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1.
What is the InChIKey of 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The InChIKey is YSBZECDCTDLGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4.C2HF3O2/c1-3-16(20-8-10-24-25-20)4-2-14(1)17-11-18-19-13-22-9-7-15(19)5-6-21(18)23-12-17;3-2(4,5)1(6)7/h1-13H,(H,24,25);(H,6,7).
What are the key properties of 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).