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

C16H8ClF3N4 — CID 166043208

IUPAC9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(Cl)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C16H8ClF3N4/c17-7-1-2-12-9(3-7)15-13(6-21-24-15)23-16(22-12)14-10(19)4-8(18)5-11(14)20/h1-6H,(H,21,24)(H,22,23)
InChIKeyUZOULXXKXYNZRO-UHFFFAOYSA-N
MW348.72 g/mol
LogP4.65
Rot. Bonds1

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

9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043208) has the molecular formula C16H8ClF3N4 and a molecular weight of 348.72 g/mol. Its IUPAC name is 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043208
Molecular FormulaC16H8ClF3N4
Molecular Weight348.72 g/mol
Exact Mass348.04
IUPAC Name9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(Cl)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C16H8ClF3N4/c17-7-1-2-12-9(3-7)15-13(6-21-24-15)23-16(22-12)14-10(19)4-8(18)5-11(14)20/h1-6H,(H,21,24)(H,22,23)
InChIKeyUZOULXXKXYNZRO-UHFFFAOYSA-N
XLogP4.65
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-Chloro-5-(2-fluorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 136002540
7-Chloro-5-phenyl-2,10-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepine
CID 136002668
7-Chloro-5-(2-chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 136002669
7-chloro-N-methyl-5-(1H-triazol-5-yl)-3H-1,4-benzodiazepin-2-amine
CID 135482270
7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-amine
CID 135521878
1-(4-chlorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865204
1-(4-chloro-2-fluorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865743
N-[(2-chloro-6-fluorophenyl)methyl]-2,3,4-trifluoro-6-(1H-pyrazol-5-yl)aniline
CID 141734809
1-[2-(3-Chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine
CID 149234099
[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
CID 163302534
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204
5-[2-(Trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043206

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043208) is 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cc(F)c(C2=Nc3ccc(Cl)cc3-c3[nH]ncc3N2)c(F)c1.
What is the InChIKey of 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is UZOULXXKXYNZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N4/c17-7-1-2-12-9(3-7)15-13(6-21-24-15)23-16(22-12)14-10(19)4-8(18)5-11(14)20/h1-6H,(H,21,24)(H,22,23).
What are the key properties of 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 348.72 g/mol, XLogP of 4.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).