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

C8H9N3O — CID 137195653

IUPAC4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one
SMILESCC1=CCC(=O)Nc2[nH]ncc21
InChIInChI=1S/C8H9N3O/c1-5-2-3-7(12)10-8-6(5)4-9-11-8/h2,4H,3H2,1H3,(H2,9,10,11,12)
InChIKeyIJLVQKYJJPZMFS-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.16
Rot. Bonds

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

4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one (PubChem CID 137195653) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one.

Molecular Properties

Compound Name4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one
PubChem CID137195653
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one
SMILESCC1=CCC(=O)Nc2[nH]ncc21
InChIInChI=1S/C8H9N3O/c1-5-2-3-7(12)10-8-6(5)4-9-11-8/h2,4H,3H2,1H3,(H2,9,10,11,12)
InChIKeyIJLVQKYJJPZMFS-UHFFFAOYSA-N
XLogP1.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one?
The IUPAC name of 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one (CID 137195653) is 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one.
What is the SMILES notation for 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one?
The canonical SMILES for 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one is CC1=CCC(=O)Nc2[nH]ncc21.
What is the InChIKey of 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one?
The InChIKey is IJLVQKYJJPZMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-5-2-3-7(12)10-8-6(5)4-9-11-8/h2,4H,3H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one?
4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one has a molecular weight of 163.18 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 4-methyl-6,8-dihydro-1H-pyrazolo[5,4-b]azepin-7-one is sourced from PubChem (CID 137195653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).