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

C20H16BrClF3N3 — CID 3903551

IUPAC1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1cc(-c2nn(-c3ccccc3Br)c3c2CCCCN3)ccc1Cl
InChIInChI=1S/C20H16BrClF3N3/c21-15-6-1-2-7-17(15)28-19-13(5-3-4-10-26-19)18(27-28)12-8-9-16(22)14(11-12)20(23,24)25/h1-2,6-9,11,26H,3-5,10H2
InChIKeyNJWNXTOPTUTLPO-UHFFFAOYSA-N
MW470.72 g/mol
LogP6.72
Rot. Bonds2

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

1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3903551) has the molecular formula C20H16BrClF3N3 and a molecular weight of 470.72 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3903551
Molecular FormulaC20H16BrClF3N3
Molecular Weight470.72 g/mol
Exact Mass469.02
IUPAC Name1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1cc(-c2nn(-c3ccccc3Br)c3c2CCCCN3)ccc1Cl
InChIInChI=1S/C20H16BrClF3N3/c21-15-6-1-2-7-17(15)28-19-13(5-3-4-10-26-19)18(27-28)12-8-9-16(22)14(11-12)20(23,24)25/h1-2,6-9,11,26H,3-5,10H2
InChIKeyNJWNXTOPTUTLPO-UHFFFAOYSA-N
XLogP6.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3903551) is 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1cc(-c2nn(-c3ccccc3Br)c3c2CCCCN3)ccc1Cl.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NJWNXTOPTUTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF3N3/c21-15-6-1-2-7-17(15)28-19-13(5-3-4-10-26-19)18(27-28)12-8-9-16(22)14(11-12)20(23,24)25/h1-2,6-9,11,26H,3-5,10H2.
What are the key properties of 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 470.72 g/mol, XLogP of 6.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3903551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).