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

C17H12BrFN4 — CID 166043212

IUPAC5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Br)=N2
InChIInChI=1S/C17H12BrFN4/c1-9-5-6-13-10(7-9)16-14(8-20-23-16)22-17(21-13)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,23)(H,21,22)
InChIKeySLLHJDSOPRBTHZ-UHFFFAOYSA-N
MW371.21 g/mol
LogP4.79
Rot. Bonds1

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

5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043212) has the molecular formula C17H12BrFN4 and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043212
Molecular FormulaC17H12BrFN4
Molecular Weight371.21 g/mol
Exact Mass370.02
IUPAC Name5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Br)=N2
InChIInChI=1S/C17H12BrFN4/c1-9-5-6-13-10(7-9)16-14(8-20-23-16)22-17(21-13)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,23)(H,21,22)
InChIKeySLLHJDSOPRBTHZ-UHFFFAOYSA-N
XLogP4.79
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043212) is 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Cc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Br)=N2.
What is the InChIKey of 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is SLLHJDSOPRBTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4/c1-9-5-6-13-10(7-9)16-14(8-20-23-16)22-17(21-13)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,23)(H,21,22).
What are the key properties of 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 371.21 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).