4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole

C7H10N2O — CID 90244257

IUPAC4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole
SMILESc1n[nH]c2c1COCCC2
InChIInChI=1S/C7H10N2O/c1-2-7-6(4-8-9-7)5-10-3-1/h4H,1-3,5H2,(H,8,9)
InChIKeyJXJDTUYDILAIHJ-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.87
Rot. Bonds

About 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole

4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole (PubChem CID 90244257) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole.

Molecular Properties

Compound Name4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole
PubChem CID90244257
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole
SMILESc1n[nH]c2c1COCCC2
InChIInChI=1S/C7H10N2O/c1-2-7-6(4-8-9-7)5-10-3-1/h4H,1-3,5H2,(H,8,9)
InChIKeyJXJDTUYDILAIHJ-UHFFFAOYSA-N
XLogP0.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole?
The IUPAC name of 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole (CID 90244257) is 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole.
What is the SMILES notation for 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole?
The canonical SMILES for 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole is c1n[nH]c2c1COCCC2.
What is the InChIKey of 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole?
The InChIKey is JXJDTUYDILAIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-7-6(4-8-9-7)5-10-3-1/h4H,1-3,5H2,(H,8,9).
What are the key properties of 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole?
4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole has a molecular weight of 138.17 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8-tetrahydro-1H-oxepino[3,4-d]pyrazole is sourced from PubChem (CID 90244257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).