3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine

C18H12ClF3N4 — CID 170943025

IUPAC3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCCc1cc(F)c2c(c1)-c1n[nH]c(Cl)c1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H12ClF3N4/c1-2-8-6-9-14(12(22)7-8)23-18(13-10(20)4-3-5-11(13)21)24-16-15(9)25-26-17(16)19/h3-7H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyIQAKPOHVIIRPNN-UHFFFAOYSA-N
MW376.77 g/mol
LogP5.21
Rot. Bonds2

About 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine

3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 170943025) has the molecular formula C18H12ClF3N4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID170943025
Molecular FormulaC18H12ClF3N4
Molecular Weight376.77 g/mol
Exact Mass376.07
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCCc1cc(F)c2c(c1)-c1n[nH]c(Cl)c1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H12ClF3N4/c1-2-8-6-9-14(12(22)7-8)23-18(13-10(20)4-3-5-11(13)21)24-16-15(9)25-26-17(16)19/h3-7H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyIQAKPOHVIIRPNN-UHFFFAOYSA-N
XLogP5.21
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.77
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 170943025) is 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine is CCc1cc(F)c2c(c1)-c1n[nH]c(Cl)c1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is IQAKPOHVIIRPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4/c1-2-8-6-9-14(12(22)7-8)23-18(13-10(20)4-3-5-11(13)21)24-16-15(9)25-26-17(16)19/h3-7H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 376.77 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 170943025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).