1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine

C7H11N3 — CID 23119980

IUPAC1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine
SMILESc1n[nH]c2c1NCCCC2
InChIInChI=1S/C7H11N3/c1-2-4-8-7-5-9-10-6(7)3-1/h5,8H,1-4H2,(H,9,10)
InChIKeyLUNMEOLBPBIBMZ-UHFFFAOYSA-N
MW137.19 g/mol
LogP1.16
Rot. Bonds

About 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine

1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine (PubChem CID 23119980) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine
PubChem CID23119980
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine
SMILESc1n[nH]c2c1NCCCC2
InChIInChI=1S/C7H11N3/c1-2-4-8-7-5-9-10-6(7)3-1/h5,8H,1-4H2,(H,9,10)
InChIKeyLUNMEOLBPBIBMZ-UHFFFAOYSA-N
XLogP1.16
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine?
The IUPAC name of 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine (CID 23119980) is 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine.
What is the SMILES notation for 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine?
The canonical SMILES for 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine is c1n[nH]c2c1NCCCC2.
What is the InChIKey of 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine?
The InChIKey is LUNMEOLBPBIBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-2-4-8-7-5-9-10-6(7)3-1/h5,8H,1-4H2,(H,9,10).
What are the key properties of 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine?
1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine has a molecular weight of 137.19 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydropyrazolo[4,5-b]azepine is sourced from PubChem (CID 23119980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).