(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one

C8H12N2O — CID 94065375

IUPAC(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one
SMILESO=C1CCCC[C@@H]2CNN=C12
InChIInChI=1S/C8H12N2O/c11-7-4-2-1-3-6-5-9-10-8(6)7/h6,9H,1-5H2/t6-/m1/s1
InChIKeySPCNYSBQIILAEX-ZCFIWIBFSA-N
MW152.20 g/mol
LogP0.70
Rot. Bonds

About (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one

(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one (PubChem CID 94065375) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one
PubChem CID94065375
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one
SMILESO=C1CCCC[C@@H]2CNN=C12
InChIInChI=1S/C8H12N2O/c11-7-4-2-1-3-6-5-9-10-8(6)7/h6,9H,1-5H2/t6-/m1/s1
InChIKeySPCNYSBQIILAEX-ZCFIWIBFSA-N
XLogP0.70
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one with MolForge

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

Launch Full Analysis

Related Compounds

2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
CID 154227512
3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 102337325
3-pyrimidin-5-ylcycloheptan-1-one
CID 64505980
3-methylcyclododecane-1,2-dione
CID 12995105
3-(4-propylphenyl)cyclohexan-1-one
CID 64521897
1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
CID 11073761
(2Z)-2-[(4-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68642647
1H-azepine;3-cyclooctylcyclooctane-1,2-dione
CID 174470263
cyclotridecane-1,2-dione
CID 67428267
3-(2-oxocyclohexyl)cyclohexane-1,2-dione
CID 11041975
3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 15273444
(1S,6S)-bicyclo[4.2.1]nonan-9-one
CID 98153778

Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one?
The IUPAC name of (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one (CID 94065375) is (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one.
What is the SMILES notation for (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one?
The canonical SMILES for (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one is O=C1CCCC[C@@H]2CNN=C12.
What is the InChIKey of (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one?
The InChIKey is SPCNYSBQIILAEX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N2O/c11-7-4-2-1-3-6-5-9-10-8(6)7/h6,9H,1-5H2/t6-/m1/s1.
What are the key properties of (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one?
(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one has a molecular weight of 152.20 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 94065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).