2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C19H14F3N5O4S — CID 25374765

IUPAC2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)ccc2N1
InChIInChI=1S/C19H14F3N5O4S/c20-19(21,22)11-2-5-16(27-7-1-6-23-27)15(8-11)26-32(30,31)12-3-4-13-14(9-12)25-18(29)10-17(28)24-13/h1-9,26H,10H2,(H,24,28)(H,25,29)
InChIKeyXHRKKMDLWHLGQT-UHFFFAOYSA-N
MW465.41 g/mol
LogP2.97
Rot. Bonds4

About 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 25374765) has the molecular formula C19H14F3N5O4S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID25374765
Molecular FormulaC19H14F3N5O4S
Molecular Weight465.41 g/mol
Exact Mass465.07
IUPAC Name2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)ccc2N1
InChIInChI=1S/C19H14F3N5O4S/c20-19(21,22)11-2-5-16(27-7-1-6-23-27)15(8-11)26-32(30,31)12-3-4-13-14(9-12)25-18(29)10-17(28)24-13/h1-9,26H,10H2,(H,24,28)(H,25,29)
InChIKeyXHRKKMDLWHLGQT-UHFFFAOYSA-N
XLogP2.97
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 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 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 25374765) is 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)ccc2N1.
What is the InChIKey of 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is XHRKKMDLWHLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4S/c20-19(21,22)11-2-5-16(27-7-1-6-23-27)15(8-11)26-32(30,31)12-3-4-13-14(9-12)25-18(29)10-17(28)24-13/h1-9,26H,10H2,(H,24,28)(H,25,29).
What are the key properties of 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 465.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 25374765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).