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

C16H9Cl2FN4 — CID 166043241

IUPAC9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(Cl)cc2-c2[nH]ncc2N1
InChIInChI=1S/C16H9Cl2FN4/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)
InChIKeyFDHCWWITHFJKMK-UHFFFAOYSA-N
MW347.18 g/mol
LogP5.03
Rot. Bonds1

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

9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043241) has the molecular formula C16H9Cl2FN4 and a molecular weight of 347.18 g/mol. Its IUPAC name is 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043241
Molecular FormulaC16H9Cl2FN4
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC Name9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(Cl)cc2-c2[nH]ncc2N1
InChIInChI=1S/C16H9Cl2FN4/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)
InChIKeyFDHCWWITHFJKMK-UHFFFAOYSA-N
XLogP5.03
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043241) is 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(Cl)c1C1=Nc2ccc(Cl)cc2-c2[nH]ncc2N1.
What is the InChIKey of 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is FDHCWWITHFJKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN4/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 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 347.18 g/mol, XLogP of 5.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).