9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C17H8F6N4 — CID 166043239

IUPAC9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(C(F)(F)F)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C17H8F6N4/c18-8-4-10(19)14(11(20)5-8)16-25-12-2-1-7(17(21,22)23)3-9(12)15-13(26-16)6-24-27-15/h1-6H,(H,24,27)(H,25,26)
InChIKeyKJJKCFKMCYAEBN-UHFFFAOYSA-N
MW382.27 g/mol
LogP5.02
Rot. Bonds1

About 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043239) has the molecular formula C17H8F6N4 and a molecular weight of 382.27 g/mol. Its IUPAC name is 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043239
Molecular FormulaC17H8F6N4
Molecular Weight382.27 g/mol
Exact Mass382.07
IUPAC Name9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(C(F)(F)F)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C17H8F6N4/c18-8-4-10(19)14(11(20)5-8)16-25-12-2-1-7(17(21,22)23)3-9(12)15-13(26-16)6-24-27-15/h1-6H,(H,24,27)(H,25,26)
InChIKeyKJJKCFKMCYAEBN-UHFFFAOYSA-N
XLogP5.02
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.27
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine 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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-5-yl)aniline
CID 22493258
5-(2-Fluorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine-7-carbonitrile
CID 136002660
4-[3-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]-N-[2-(Piperazin-1-Yl)ethyl]-2-(Trifluoromethyl)aniline
CID 9910718
N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 10273506
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 24864297
1-(2,4-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865559
N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 59888686
1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 59888687
N-benzyl-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59888699
N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59888700
2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722433
4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 87550455

Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043239) is 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cc(F)c(C2=Nc3ccc(C(F)(F)F)cc3-c3[nH]ncc3N2)c(F)c1.
What is the InChIKey of 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is KJJKCFKMCYAEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4/c18-8-4-10(19)14(11(20)5-8)16-25-12-2-1-7(17(21,22)23)3-9(12)15-13(26-16)6-24-27-15/h1-6H,(H,24,27)(H,25,26).
What are the key properties of 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 382.27 g/mol, XLogP of 5.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).