1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one

C9H14N2O — CID 12034716

IUPAC1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCCCCC2
InChIInChI=1S/C9H14N2O/c12-9-7-5-3-1-2-4-6-8(7)10-11-9/h1-6H2,(H2,10,11,12)
InChIKeyWFCPAAMZZQCTAA-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.36
Rot. Bonds

About 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one

1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one (PubChem CID 12034716) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one.

Molecular Properties

Compound Name1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one
PubChem CID12034716
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCCCCC2
InChIInChI=1S/C9H14N2O/c12-9-7-5-3-1-2-4-6-8(7)10-11-9/h1-6H2,(H2,10,11,12)
InChIKeyWFCPAAMZZQCTAA-UHFFFAOYSA-N
XLogP1.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one?
The IUPAC name of 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one (CID 12034716) is 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one.
What is the SMILES notation for 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one?
The canonical SMILES for 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one is O=c1[nH][nH]c2c1CCCCCC2.
What is the InChIKey of 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one?
The InChIKey is WFCPAAMZZQCTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c12-9-7-5-3-1-2-4-6-8(7)10-11-9/h1-6H2,(H2,10,11,12).
What are the key properties of 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one?
1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one is sourced from PubChem (CID 12034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).