2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one

C8H9N3O — CID 136600765

IUPAC2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one
SMILESCn1cc2c(n1)NCC=CC2=O
InChIInChI=1S/C8H9N3O/c1-11-5-6-7(12)3-2-4-9-8(6)10-11/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyKAOUDMXGNFLXDN-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.58
Rot. Bonds

About 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one

2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one (PubChem CID 136600765) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one.

Molecular Properties

Compound Name2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one
PubChem CID136600765
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one
SMILESCn1cc2c(n1)NCC=CC2=O
InChIInChI=1S/C8H9N3O/c1-11-5-6-7(12)3-2-4-9-8(6)10-11/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyKAOUDMXGNFLXDN-UHFFFAOYSA-N
XLogP0.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one?
The IUPAC name of 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one (CID 136600765) is 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one.
What is the SMILES notation for 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one?
The canonical SMILES for 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one is Cn1cc2c(n1)NCC=CC2=O.
What is the InChIKey of 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one?
The InChIKey is KAOUDMXGNFLXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-11-5-6-7(12)3-2-4-9-8(6)10-11/h2-3,5H,4H2,1H3,(H,9,10).
What are the key properties of 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one?
2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one has a molecular weight of 163.18 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7,8-dihydropyrazolo[3,4-b]azepin-4-one is sourced from PubChem (CID 136600765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).