1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

C28H23F3N4O2 — CID 73353422

IUPAC1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(c2cccc(-c3cnn(C)c3)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H23F3N4O2/c1-3-34-23-13-12-21(28(29,30)31)15-24(23)35(22-10-5-4-6-11-22)27(37)25(26(34)36)19-9-7-8-18(14-19)20-16-32-33(2)17-20/h4-17,25H,3H2,1-2H3
InChIKeyVQBGAQLIDGYPBZ-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.92
Rot. Bonds4

About 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 73353422) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID73353422
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(c2cccc(-c3cnn(C)c3)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H23F3N4O2/c1-3-34-23-13-12-21(28(29,30)31)15-24(23)35(22-10-5-4-6-11-22)27(37)25(26(34)36)19-9-7-8-18(14-19)20-16-32-33(2)17-20/h4-17,25H,3H2,1-2H3
InChIKeyVQBGAQLIDGYPBZ-UHFFFAOYSA-N
XLogP5.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (CID 73353422) is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(c2cccc(-c3cnn(C)c3)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is VQBGAQLIDGYPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-3-34-23-13-12-21(28(29,30)31)15-24(23)35(22-10-5-4-6-11-22)27(37)25(26(34)36)19-9-7-8-18(14-19)20-16-32-33(2)17-20/h4-17,25H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 504.51 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 73353422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).