3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C23H14F3N7O3 — CID 127047574

IUPAC3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C23H14F3N7O3/c24-23(25,26)19-11-10-18-20(27-19)28-21(14-4-2-1-3-5-14)31(22(18)34)12-15-13-32(30-29-15)16-6-8-17(9-7-16)33(35)36/h1-11,13H,12H2
InChIKeyIWZXRGBENBZOSW-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.01
Rot. Bonds5

About 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127047574) has the molecular formula C23H14F3N7O3 and a molecular weight of 493.41 g/mol. Its IUPAC name is 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127047574
Molecular FormulaC23H14F3N7O3
Molecular Weight493.41 g/mol
Exact Mass493.11
IUPAC Name3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C23H14F3N7O3/c24-23(25,26)19-11-10-18-20(27-19)28-21(14-4-2-1-3-5-14)31(22(18)34)12-15-13-32(30-29-15)16-6-8-17(9-7-16)33(35)36/h1-11,13H,12H2
InChIKeyIWZXRGBENBZOSW-UHFFFAOYSA-N
XLogP4.01
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one 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 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127047574) is 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is IWZXRGBENBZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7O3/c24-23(25,26)19-11-10-18-20(27-19)28-21(14-4-2-1-3-5-14)31(22(18)34)12-15-13-32(30-29-15)16-6-8-17(9-7-16)33(35)36/h1-11,13H,12H2.
What are the key properties of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 493.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127047574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).