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

C18H22F3N3O — CID 3500836

IUPAC3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCOCCc1nn(-c2cccc(C(F)(F)F)c2)c2c1CCCCN2
InChIInChI=1S/C18H22F3N3O/c1-2-25-11-9-16-15-8-3-4-10-22-17(15)24(23-16)14-7-5-6-13(12-14)18(19,20)21/h5-7,12,22H,2-4,8-11H2,1H3
InChIKeyOECWYTYYKUEZLP-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.22
Rot. Bonds5

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

3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3500836) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3500836
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCOCCc1nn(-c2cccc(C(F)(F)F)c2)c2c1CCCCN2
InChIInChI=1S/C18H22F3N3O/c1-2-25-11-9-16-15-8-3-4-10-22-17(15)24(23-16)14-7-5-6-13(12-14)18(19,20)21/h5-7,12,22H,2-4,8-11H2,1H3
InChIKeyOECWYTYYKUEZLP-UHFFFAOYSA-N
XLogP4.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3500836) is 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCOCCc1nn(-c2cccc(C(F)(F)F)c2)c2c1CCCCN2.
What is the InChIKey of 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is OECWYTYYKUEZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-2-25-11-9-16-15-8-3-4-10-22-17(15)24(23-16)14-7-5-6-13(12-14)18(19,20)21/h5-7,12,22H,2-4,8-11H2,1H3.
What are the key properties of 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 353.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3500836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).