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

C16H8F4N4 — CID 166043230

IUPAC9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(F)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C16H8F4N4/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)
InChIKeySWKRYYVJNMBUGS-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.14
Rot. Bonds1

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

9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043230) has the molecular formula C16H8F4N4 and a molecular weight of 332.26 g/mol. Its IUPAC name is 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043230
Molecular FormulaC16H8F4N4
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Name9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(F)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C16H8F4N4/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)
InChIKeySWKRYYVJNMBUGS-UHFFFAOYSA-N
XLogP4.14
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043230) is 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cc(F)c(C2=Nc3ccc(F)cc3-c3[nH]ncc3N2)c(F)c1.
What is the InChIKey of 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is SWKRYYVJNMBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N4/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-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 332.26 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).