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

C16H9F3N4 — CID 166043249

IUPAC5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C16H9F3N4/c17-8-4-5-12-9(6-8)15-13(7-20-23-15)22-16(21-12)14-10(18)2-1-3-11(14)19/h1-7H,(H,20,23)(H,21,22)
InChIKeyYNPFFZYZRNCWBU-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.00
Rot. Bonds1

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

5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043249) has the molecular formula C16H9F3N4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043249
Molecular FormulaC16H9F3N4
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Name5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C16H9F3N4/c17-8-4-5-12-9(6-8)15-13(7-20-23-15)22-16(21-12)14-10(18)2-1-3-11(14)19/h1-7H,(H,20,23)(H,21,22)
InChIKeyYNPFFZYZRNCWBU-UHFFFAOYSA-N
XLogP4.00
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
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7-Fluoro-3-methyl-5-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043249) is 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is YNPFFZYZRNCWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4/c17-8-4-5-12-9(6-8)15-13(7-20-23-15)22-16(21-12)14-10(18)2-1-3-11(14)19/h1-7H,(H,20,23)(H,21,22).
What are the key properties of 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 314.27 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).