2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one

C8H12N2O — CID 12034715

IUPAC2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCCCC2
InChIInChI=1S/C8H12N2O/c11-8-6-4-2-1-3-5-7(6)9-10-8/h1-5H2,(H2,9,10,11)
InChIKeyQXVHMLFNQLFORJ-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.97
Rot. Bonds

About 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one

2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one (PubChem CID 12034715) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one
PubChem CID12034715
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one
SMILESO=c1[nH][nH]c2c1CCCCC2
InChIInChI=1S/C8H12N2O/c11-8-6-4-2-1-3-5-7(6)9-10-8/h1-5H2,(H2,9,10,11)
InChIKeyQXVHMLFNQLFORJ-UHFFFAOYSA-N
XLogP0.97
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one?
The IUPAC name of 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one (CID 12034715) is 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one is O=c1[nH][nH]c2c1CCCCC2.
What is the InChIKey of 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one?
The InChIKey is QXVHMLFNQLFORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c11-8-6-4-2-1-3-5-7(6)9-10-8/h1-5H2,(H2,9,10,11).
What are the key properties of 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one?
2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one has a molecular weight of 152.20 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 12034715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).