3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C19H17BrFN3 — CID 3935089

IUPAC3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccccc3Br)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17BrFN3/c20-17-7-2-1-5-15(17)18-16-6-3-4-12-22-19(16)24(23-18)14-10-8-13(21)9-11-14/h1-2,5,7-11,22H,3-4,6,12H2
InChIKeyZFNZBJSOEDRYTH-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.19
Rot. Bonds2

About 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3935089) has the molecular formula C19H17BrFN3 and a molecular weight of 386.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3935089
Molecular FormulaC19H17BrFN3
Molecular Weight386.27 g/mol
Exact Mass385.06
IUPAC Name3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccccc3Br)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17BrFN3/c20-17-7-2-1-5-15(17)18-16-6-3-4-12-22-19(16)24(23-18)14-10-8-13(21)9-11-14/h1-2,5,7-11,22H,3-4,6,12H2
InChIKeyZFNZBJSOEDRYTH-UHFFFAOYSA-N
XLogP5.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3935089) is 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3ccccc3Br)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is ZFNZBJSOEDRYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3/c20-17-7-2-1-5-15(17)18-16-6-3-4-12-22-19(16)24(23-18)14-10-8-13(21)9-11-14/h1-2,5,7-11,22H,3-4,6,12H2.
What are the key properties of 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 386.27 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3935089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).