2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine

C15H21N3 — CID 143040771

IUPAC2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine
SMILESCCN1N=C2CCNCCC2C1c1ccccc1
InChIInChI=1S/C15H21N3/c1-2-18-15(12-6-4-3-5-7-12)13-8-10-16-11-9-14(13)17-18/h3-7,13,15-16H,2,8-11H2,1H3
InChIKeyJRRVXIMYDXKIAQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.42
Rot. Bonds2

About 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine

2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine (PubChem CID 143040771) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine
PubChem CID143040771
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine
SMILESCCN1N=C2CCNCCC2C1c1ccccc1
InChIInChI=1S/C15H21N3/c1-2-18-15(12-6-4-3-5-7-12)13-8-10-16-11-9-14(13)17-18/h3-7,13,15-16H,2,8-11H2,1H3
InChIKeyJRRVXIMYDXKIAQ-UHFFFAOYSA-N
XLogP2.42
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]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 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine (CID 143040771) is 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine is CCN1N=C2CCNCCC2C1c1ccccc1.
What is the InChIKey of 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine?
The InChIKey is JRRVXIMYDXKIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-2-18-15(12-6-4-3-5-7-12)13-8-10-16-11-9-14(13)17-18/h3-7,13,15-16H,2,8-11H2,1H3.
What are the key properties of 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine?
2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine has a molecular weight of 243.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 143040771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).