4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one

C7H9N3O — CID 136639918

IUPAC4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one
SMILESO=C1CCCc2cn[nH]c2N1
InChIInChI=1S/C7H9N3O/c11-6-3-1-2-5-4-8-10-7(5)9-6/h4H,1-3H2,(H2,8,9,10,11)
InChIKeyUBUGLRWARXXAQP-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.68
Rot. Bonds

About 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one

4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one (PubChem CID 136639918) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one.

Molecular Properties

Compound Name4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one
PubChem CID136639918
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one
SMILESO=C1CCCc2cn[nH]c2N1
InChIInChI=1S/C7H9N3O/c11-6-3-1-2-5-4-8-10-7(5)9-6/h4H,1-3H2,(H2,8,9,10,11)
InChIKeyUBUGLRWARXXAQP-UHFFFAOYSA-N
XLogP0.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one?
The IUPAC name of 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one (CID 136639918) is 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one.
What is the SMILES notation for 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one?
The canonical SMILES for 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one is O=C1CCCc2cn[nH]c2N1.
What is the InChIKey of 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one?
The InChIKey is UBUGLRWARXXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c11-6-3-1-2-5-4-8-10-7(5)9-6/h4H,1-3H2,(H2,8,9,10,11).
What are the key properties of 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one?
4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one has a molecular weight of 151.17 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-b]azepin-7-one is sourced from PubChem (CID 136639918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).