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

C20H17BrF3N3 — CID 3467099

IUPAC1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1cccc(-c2nn(-c3ccc(Br)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H17BrF3N3/c21-15-7-9-16(10-8-15)27-19-17(6-1-2-11-25-19)18(26-27)13-4-3-5-14(12-13)20(22,23)24/h3-5,7-10,12,25H,1-2,6,11H2
InChIKeyYRFZDIROEABCFI-UHFFFAOYSA-N
MW436.28 g/mol
LogP6.07
Rot. Bonds2

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

1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3467099) has the molecular formula C20H17BrF3N3 and a molecular weight of 436.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3467099
Molecular FormulaC20H17BrF3N3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC Name1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1cccc(-c2nn(-c3ccc(Br)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H17BrF3N3/c21-15-7-9-16(10-8-15)27-19-17(6-1-2-11-25-19)18(26-27)13-4-3-5-14(12-13)20(22,23)24/h3-5,7-10,12,25H,1-2,6,11H2
InChIKeyYRFZDIROEABCFI-UHFFFAOYSA-N
XLogP6.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.28
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3467099) is 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1cccc(-c2nn(-c3ccc(Br)cc3)c3c2CCCCN3)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is YRFZDIROEABCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3/c21-15-7-9-16(10-8-15)27-19-17(6-1-2-11-25-19)18(26-27)13-4-3-5-14(12-13)20(22,23)24/h3-5,7-10,12,25H,1-2,6,11H2.
What are the key properties of 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 436.28 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3467099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).