1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione

C24H17F2N5O2 — CID 70108681

IUPAC1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1NCCn2nc(-c3ccc(F)cc3)c(-c3ccnc(F)c3)c21)c1ccccc1
InChIInChI=1S/C24H17F2N5O2/c25-18-8-6-15(7-9-18)21-20(17-10-11-27-19(26)14-17)23-30(29-21)13-12-28-31(23)24(33)22(32)16-4-2-1-3-5-16/h1-11,14,28H,12-13H2
InChIKeyWTHDRFNUGZLUHA-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.62
Rot. Bonds4

About 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione

1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione (PubChem CID 70108681) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione
PubChem CID70108681
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1NCCn2nc(-c3ccc(F)cc3)c(-c3ccnc(F)c3)c21)c1ccccc1
InChIInChI=1S/C24H17F2N5O2/c25-18-8-6-15(7-9-18)21-20(17-10-11-27-19(26)14-17)23-30(29-21)13-12-28-31(23)24(33)22(32)16-4-2-1-3-5-16/h1-11,14,28H,12-13H2
InChIKeyWTHDRFNUGZLUHA-UHFFFAOYSA-N
XLogP3.62
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione (CID 70108681) is 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1NCCn2nc(-c3ccc(F)cc3)c(-c3ccnc(F)c3)c21)c1ccccc1.
What is the InChIKey of 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is WTHDRFNUGZLUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c25-18-8-6-15(7-9-18)21-20(17-10-11-27-19(26)14-17)23-30(29-21)13-12-28-31(23)24(33)22(32)16-4-2-1-3-5-16/h1-11,14,28H,12-13H2.
What are the key properties of 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione?
1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 445.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorophenyl)-8-(2-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 70108681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).