2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C14H17N3 — CID 45484727

IUPAC2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(Cn2cc3c(n2)CCNCC3)cc1
InChIInChI=1S/C14H17N3/c1-2-4-12(5-3-1)10-17-11-13-6-8-15-9-7-14(13)16-17/h1-5,11,15H,6-10H2
InChIKeyTVPVLONBSRPTBW-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.62
Rot. Bonds2

About 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 45484727) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID45484727
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(Cn2cc3c(n2)CCNCC3)cc1
InChIInChI=1S/C14H17N3/c1-2-4-12(5-3-1)10-17-11-13-6-8-15-9-7-14(13)16-17/h1-5,11,15H,6-10H2
InChIKeyTVPVLONBSRPTBW-UHFFFAOYSA-N
XLogP1.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-5,6,7,8-tetrahydro-4H-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-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 45484727) is 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is c1ccc(Cn2cc3c(n2)CCNCC3)cc1.
What is the InChIKey of 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is TVPVLONBSRPTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-4-12(5-3-1)10-17-11-13-6-8-15-9-7-14(13)16-17/h1-5,11,15H,6-10H2.
What are the key properties of 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 227.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 45484727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).