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

C18H13F3N4 — CID 166043267

IUPAC5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFCCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H13F3N4/c19-7-6-10-4-5-14-11(8-10)17-15(9-22-25-17)24-18(23-14)16-12(20)2-1-3-13(16)21/h1-5,8-9H,6-7H2,(H,22,25)(H,23,24)
InChIKeyWLAWFXHJZPMIPM-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.37
Rot. Bonds3

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

5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043267) has the molecular formula C18H13F3N4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043267
Molecular FormulaC18H13F3N4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFCCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H13F3N4/c19-7-6-10-4-5-14-11(8-10)17-15(9-22-25-17)24-18(23-14)16-12(20)2-1-3-13(16)21/h1-5,8-9H,6-7H2,(H,22,25)(H,23,24)
InChIKeyWLAWFXHJZPMIPM-UHFFFAOYSA-N
XLogP4.37
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.37
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-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043267) is 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is FCCc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is WLAWFXHJZPMIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4/c19-7-6-10-4-5-14-11(8-10)17-15(9-22-25-17)24-18(23-14)16-12(20)2-1-3-13(16)21/h1-5,8-9H,6-7H2,(H,22,25)(H,23,24).
What are the key properties of 5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 342.32 g/mol, XLogP of 4.37, 3 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-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).