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

C20H17BrF3N3 — CID 4019850

IUPAC1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-c1nn(-c2ccccc2Br)c2c1CCCCN2
InChIInChI=1S/C20H17BrF3N3/c21-16-10-3-4-11-17(16)27-19-14(8-5-6-12-25-19)18(26-27)13-7-1-2-9-15(13)20(22,23)24/h1-4,7,9-11,25H,5-6,8,12H2
InChIKeyVSLOUYNUUULNBS-UHFFFAOYSA-N
MW436.28 g/mol
LogP6.07
Rot. Bonds2

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

1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4019850) has the molecular formula C20H17BrF3N3 and a molecular weight of 436.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4019850
Molecular FormulaC20H17BrF3N3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC Name1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-c1nn(-c2ccccc2Br)c2c1CCCCN2
InChIInChI=1S/C20H17BrF3N3/c21-16-10-3-4-11-17(16)27-19-14(8-5-6-12-25-19)18(26-27)13-7-1-2-9-15(13)20(22,23)24/h1-4,7,9-11,25H,5-6,8,12H2
InChIKeyVSLOUYNUUULNBS-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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Related Compounds

1-(2-propan-2-ylphenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040750
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417
1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895890
1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903551
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3969377
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5000247
1-(3-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006414
3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3935089
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4222308

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4019850) is 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccccc1-c1nn(-c2ccccc2Br)c2c1CCCCN2.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is VSLOUYNUUULNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3/c21-16-10-3-4-11-17(16)27-19-14(8-5-6-12-25-19)18(26-27)13-7-1-2-9-15(13)20(22,23)24/h1-4,7,9-11,25H,5-6,8,12H2.
What are the key properties of 1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-bromophenyl)-3-[2-(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-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4019850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).