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

C22H22F3N3O2 — CID 4222308

IUPAC3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(OC)c1-c1nn(-c2ccccc2C(F)(F)F)c2c1CCCCN2
InChIInChI=1S/C22H22F3N3O2/c1-29-17-11-7-12-18(30-2)19(17)20-14-8-5-6-13-26-21(14)28(27-20)16-10-4-3-9-15(16)22(23,24)25/h3-4,7,9-12,26H,5-6,8,13H2,1-2H3
InChIKeyZQYKLYRGAWLKHK-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.32
Rot. Bonds4

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

3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4222308) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4222308
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(OC)c1-c1nn(-c2ccccc2C(F)(F)F)c2c1CCCCN2
InChIInChI=1S/C22H22F3N3O2/c1-29-17-11-7-12-18(30-2)19(17)20-14-8-5-6-13-26-21(14)28(27-20)16-10-4-3-9-15(16)22(23,24)25/h3-4,7,9-12,26H,5-6,8,13H2,1-2H3
InChIKeyZQYKLYRGAWLKHK-UHFFFAOYSA-N
XLogP5.32
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4222308) is 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(OC)c1-c1nn(-c2ccccc2C(F)(F)F)c2c1CCCCN2.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is ZQYKLYRGAWLKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-29-17-11-7-12-18(30-2)19(17)20-14-8-5-6-13-26-21(14)28(27-20)16-10-4-3-9-15(16)22(23,24)25/h3-4,7,9-12,26H,5-6,8,13H2,1-2H3.
What are the key properties of 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 417.43 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4222308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).