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

C17H9ClF4N4O — CID 170547173

IUPAC5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(OC(F)(F)F)cc2-c2[nH]ncc2N1
InChIInChI=1S/C17H9ClF4N4O/c18-10-2-1-3-11(19)14(10)16-24-12-5-4-8(27-17(20,21)22)6-9(12)15-13(25-16)7-23-26-15/h1-7H,(H,23,26)(H,24,25)
InChIKeyULEYFTBMMMVFCE-UHFFFAOYSA-N
MW396.73 g/mol
LogP5.27
Rot. Bonds2

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

5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547173) has the molecular formula C17H9ClF4N4O and a molecular weight of 396.73 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547173
Molecular FormulaC17H9ClF4N4O
Molecular Weight396.73 g/mol
Exact Mass396.04
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(OC(F)(F)F)cc2-c2[nH]ncc2N1
InChIInChI=1S/C17H9ClF4N4O/c18-10-2-1-3-11(19)14(10)16-24-12-5-4-8(27-17(20,21)22)6-9(12)15-13(25-16)7-23-26-15/h1-7H,(H,23,26)(H,24,25)
InChIKeyULEYFTBMMMVFCE-UHFFFAOYSA-N
XLogP5.27
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.73
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547173) is 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(Cl)c1C1=Nc2ccc(OC(F)(F)F)cc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is ULEYFTBMMMVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N4O/c18-10-2-1-3-11(19)14(10)16-24-12-5-4-8(27-17(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-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 396.73 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).