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

C17H9ClF4N4 — CID 166043228

IUPAC5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(C(F)(F)F)cc2-c2[nH]ncc2N1
InChIInChI=1S/C17H9ClF4N4/c18-10-2-1-3-11(19)14(10)16-24-12-5-4-8(17(20,21)22)6-9(12)15-13(25-16)7-23-26-15/h1-7H,(H,23,26)(H,24,25)
InChIKeyYQWCZSXGCWCDAZ-UHFFFAOYSA-N
MW380.73 g/mol
LogP5.39
Rot. Bonds1

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

5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043228) has the molecular formula C17H9ClF4N4 and a molecular weight of 380.73 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043228
Molecular FormulaC17H9ClF4N4
Molecular Weight380.73 g/mol
Exact Mass380.05
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(C(F)(F)F)cc2-c2[nH]ncc2N1
InChIInChI=1S/C17H9ClF4N4/c18-10-2-1-3-11(19)14(10)16-24-12-5-4-8(17(20,21)22)6-9(12)15-13(25-16)7-23-26-15/h1-7H,(H,23,26)(H,24,25)
InChIKeyYQWCZSXGCWCDAZ-UHFFFAOYSA-N
XLogP5.39
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.73
LogP ≤ 55.39
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
5-(2-Chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepin-7-amine
CID 136002661
7-Chloro-5-(2-chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 136002669
N-[(2-chloro-6-fluorophenyl)methyl]-2,3,4-trifluoro-6-(1H-pyrazol-5-yl)aniline
CID 141734809
5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide
CID 163404775
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
9-Methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043207
9-Chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043208
5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-amine
CID 166043210
5-(2-Bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043212
5-(2,6-Difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043228) is 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(Cl)c1C1=Nc2ccc(C(F)(F)F)cc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is YQWCZSXGCWCDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N4/c18-10-2-1-3-11(19)14(10)16-24-12-5-4-8(17(20,21)22)6-9(12)15-13(25-16)7-23-26-15/h1-7H,(H,23,26)(H,24,25).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 380.73 g/mol, XLogP of 5.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).