3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C11H13N3S — CID 4666902

IUPAC3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESc1cc(-c2[nH]nc3c2CCCCN3)cs1
InChIInChI=1S/C11H13N3S/c1-2-5-12-11-9(3-1)10(13-14-11)8-4-6-15-7-8/h4,6-7H,1-3,5H2,(H2,12,13,14)
InChIKeyNAAHVKVRWPKUFE-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.89
Rot. Bonds1

About 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 4666902) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID4666902
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESc1cc(-c2[nH]nc3c2CCCCN3)cs1
InChIInChI=1S/C11H13N3S/c1-2-5-12-11-9(3-1)10(13-14-11)8-4-6-15-7-8/h4,6-7H,1-3,5H2,(H2,12,13,14)
InChIKeyNAAHVKVRWPKUFE-UHFFFAOYSA-N
XLogP2.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[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-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 4666902) is 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is c1cc(-c2[nH]nc3c2CCCCN3)cs1.
What is the InChIKey of 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is NAAHVKVRWPKUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-5-12-11-9(3-1)10(13-14-11)8-4-6-15-7-8/h4,6-7H,1-3,5H2,(H2,12,13,14).
What are the key properties of 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 219.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 4666902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).