3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C18H22FN3 — CID 3330730

IUPAC3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(C3CCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H22FN3/c19-14-8-10-15(11-9-14)22-18-16(7-3-4-12-20-18)17(21-22)13-5-1-2-6-13/h8-11,13,20H,1-7,12H2
InChIKeyVVJJSKJUVYOZQG-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.42
Rot. Bonds2

About 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3330730) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3330730
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(C3CCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H22FN3/c19-14-8-10-15(11-9-14)22-18-16(7-3-4-12-20-18)17(21-22)13-5-1-2-6-13/h8-11,13,20H,1-7,12H2
InChIKeyVVJJSKJUVYOZQG-UHFFFAOYSA-N
XLogP4.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3330730) is 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccc(-n2nc(C3CCCC3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is VVJJSKJUVYOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c19-14-8-10-15(11-9-14)22-18-16(7-3-4-12-20-18)17(21-22)13-5-1-2-6-13/h8-11,13,20H,1-7,12H2.
What are the key properties of 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 299.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3330730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).