6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one

C8H12N4O — CID 137052799

IUPAC6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one
SMILESCn1ncc2c1NC(=O)C(N)CC2
InChIInChI=1S/C8H12N4O/c1-12-7-5(4-10-12)2-3-6(9)8(13)11-7/h4,6H,2-3,9H2,1H3,(H,11,13)
InChIKeyLYHKKBVOGYGASU-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.37
Rot. Bonds

About 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one

6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one (PubChem CID 137052799) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one.

Molecular Properties

Compound Name6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one
PubChem CID137052799
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one
SMILESCn1ncc2c1NC(=O)C(N)CC2
InChIInChI=1S/C8H12N4O/c1-12-7-5(4-10-12)2-3-6(9)8(13)11-7/h4,6H,2-3,9H2,1H3,(H,11,13)
InChIKeyLYHKKBVOGYGASU-UHFFFAOYSA-N
XLogP-0.37
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one?
The IUPAC name of 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one (CID 137052799) is 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one.
What is the SMILES notation for 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one?
The canonical SMILES for 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one is Cn1ncc2c1NC(=O)C(N)CC2.
What is the InChIKey of 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one?
The InChIKey is LYHKKBVOGYGASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-12-7-5(4-10-12)2-3-6(9)8(13)11-7/h4,6H,2-3,9H2,1H3,(H,11,13).
What are the key properties of 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one?
6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one has a molecular weight of 180.21 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one is sourced from PubChem (CID 137052799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).