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

C18H14F2N4 — CID 166043213

IUPAC5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H14F2N4/c1-2-10-6-7-14-11(8-10)17-15(9-21-24-17)23-18(22-14)16-12(19)4-3-5-13(16)20/h3-9H,2H2,1H3,(H,21,24)(H,22,23)
InChIKeyBYVDBSXLCBAKAF-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.42
Rot. Bonds2

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

5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043213) has the molecular formula C18H14F2N4 and a molecular weight of 324.33 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043213
Molecular FormulaC18H14F2N4
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H14F2N4/c1-2-10-6-7-14-11(8-10)17-15(9-21-24-17)23-18(22-14)16-12(19)4-3-5-13(16)20/h3-9H,2H2,1H3,(H,21,24)(H,22,23)
InChIKeyBYVDBSXLCBAKAF-UHFFFAOYSA-N
XLogP4.42
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043213) is 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is CCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is BYVDBSXLCBAKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4/c1-2-10-6-7-14-11(8-10)17-15(9-21-24-17)23-18(22-14)16-12(19)4-3-5-13(16)20/h3-9H,2H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 324.33 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).