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

C17H12ClFN4O — CID 166043211

IUPAC5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCOc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C17H12ClFN4O/c1-24-9-5-6-13-10(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)
InChIKeyIIXXIBNTGSGPHP-UHFFFAOYSA-N
MW342.76 g/mol
LogP4.38
Rot. Bonds2

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

5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043211) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043211
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCOc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C17H12ClFN4O/c1-24-9-5-6-13-10(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)
InChIKeyIIXXIBNTGSGPHP-UHFFFAOYSA-N
XLogP4.38
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-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 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043211) is 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is COc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is IIXXIBNTGSGPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c1-24-9-5-6-13-10(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-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 342.76 g/mol, XLogP of 4.38, 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-methoxy-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).