2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

C15H14F3N3O5S — CID 87715111

IUPAC2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C15H14F3N3O5S/c16-15(17,18)27(24,25)26-13-11-6-8-20(14(22)23)9-7-12(11)19-21(13)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,22,23)
InChIKeyNBKXDABJEUWIHM-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.18
Rot. Bonds3

About 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (PubChem CID 87715111) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
PubChem CID87715111
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C15H14F3N3O5S/c16-15(17,18)27(24,25)26-13-11-6-8-20(14(22)23)9-7-12(11)19-21(13)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,22,23)
InChIKeyNBKXDABJEUWIHM-UHFFFAOYSA-N
XLogP2.18
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598382
2-(3-fluoro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598383
2-(2-chloro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598384
2-phenyl-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598385
3-trifluoromethanesulfonyloxy-2-(3-trifluoromethyl-phenyl)-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598386
2-(4-chloro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598387
1-benzyl-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-1H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598390
(6-Benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate
CID 87332198
tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 87332233
Tert-butyl 2-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 87332279
1-Benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
CID 87714914
2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 123368987

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (CID 87715111) is 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is O=C(O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CC1.
What is the InChIKey of 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The InChIKey is NBKXDABJEUWIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c16-15(17,18)27(24,25)26-13-11-6-8-20(14(22)23)9-7-12(11)19-21(13)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,22,23).
What are the key properties of 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid has a molecular weight of 405.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is sourced from PubChem (CID 87715111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).