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

C16H9BrF2N4 — CID 166043222

IUPAC3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Br)-c2ccccc2N1
InChIInChI=1S/C16H9BrF2N4/c17-15-14-13(22-23-15)8-4-1-2-7-11(8)20-16(21-14)12-9(18)5-3-6-10(12)19/h1-7H,(H,20,21)(H,22,23)
InChIKeyJLTUREFHNFEGPR-UHFFFAOYSA-N
MW375.18 g/mol
LogP4.62
Rot. Bonds1

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

3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 166043222) has the molecular formula C16H9BrF2N4 and a molecular weight of 375.18 g/mol. Its IUPAC name is 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID166043222
Molecular FormulaC16H9BrF2N4
Molecular Weight375.18 g/mol
Exact Mass374.00
IUPAC Name3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Br)-c2ccccc2N1
InChIInChI=1S/C16H9BrF2N4/c17-15-14-13(22-23-15)8-4-1-2-7-11(8)20-16(21-14)12-9(18)5-3-6-10(12)19/h1-7H,(H,20,21)(H,22,23)
InChIKeyJLTUREFHNFEGPR-UHFFFAOYSA-N
XLogP4.62
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 166043222) is 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Fc1cccc(F)c1C1=Nc2c(n[nH]c2Br)-c2ccccc2N1.
What is the InChIKey of 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is JLTUREFHNFEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N4/c17-15-14-13(22-23-15)8-4-1-2-7-11(8)20-16(21-14)12-9(18)5-3-6-10(12)19/h1-7H,(H,20,21)(H,22,23).
What are the key properties of 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 375.18 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 166043222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).