1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one

C7H10N2O2 — CID 117274344

IUPAC1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCOCC2
InChIInChI=1S/C7H10N2O2/c10-7-5-1-3-11-4-2-6(5)8-9-7/h1-4H2,(H2,8,9,10)
InChIKeyQXFJZFBTDCHFKM-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.18
Rot. Bonds

About 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one

1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one (PubChem CID 117274344) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one.

Molecular Properties

Compound Name1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one
PubChem CID117274344
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCOCC2
InChIInChI=1S/C7H10N2O2/c10-7-5-1-3-11-4-2-6(5)8-9-7/h1-4H2,(H2,8,9,10)
InChIKeyQXFJZFBTDCHFKM-UHFFFAOYSA-N
XLogP-0.18
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one?
The IUPAC name of 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one (CID 117274344) is 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one.
What is the SMILES notation for 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one?
The canonical SMILES for 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one is O=c1[nH][nH]c2c1CCOCC2.
What is the InChIKey of 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one?
The InChIKey is QXFJZFBTDCHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c10-7-5-1-3-11-4-2-6(5)8-9-7/h1-4H2,(H2,8,9,10).
What are the key properties of 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one?
1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one has a molecular weight of 154.17 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,7,8-hexahydrooxepino[4,5-c]pyrazol-3-one is sourced from PubChem (CID 117274344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).