1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one

C13H22N2O — CID 14295138

IUPAC1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCCCCCCCCC2
InChIInChI=1S/C13H22N2O/c16-13-11-9-7-5-3-1-2-4-6-8-10-12(11)14-15-13/h1-10H2,(H2,14,15,16)
InChIKeyCIWKZHZZIRHPAJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.92
Rot. Bonds

About 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one

1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one (PubChem CID 14295138) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one.

Molecular Properties

Compound Name1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one
PubChem CID14295138
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCCCCCCCCC2
InChIInChI=1S/C13H22N2O/c16-13-11-9-7-5-3-1-2-4-6-8-10-12(11)14-15-13/h1-10H2,(H2,14,15,16)
InChIKeyCIWKZHZZIRHPAJ-UHFFFAOYSA-N
XLogP2.92
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one?
The IUPAC name of 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one (CID 14295138) is 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one.
What is the SMILES notation for 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one?
The canonical SMILES for 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one is O=c1[nH][nH]c2c1CCCCCCCCCC2.
What is the InChIKey of 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one?
The InChIKey is CIWKZHZZIRHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c16-13-11-9-7-5-3-1-2-4-6-8-10-12(11)14-15-13/h1-10H2,(H2,14,15,16).
What are the key properties of 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one?
1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c]pyrazol-3-one is sourced from PubChem (CID 14295138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).