6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one

C9H18N4O — CID 153432367

IUPAC6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)(C)N1CNC2CNNC2C1=O
InChIInChI=1S/C9H18N4O/c1-9(2,3)13-5-10-6-4-11-12-7(6)8(13)14/h6-7,10-12H,4-5H2,1-3H3
InChIKeyBFQJQXBLSAKYES-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.98
Rot. Bonds

About 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one

6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 153432367) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID153432367
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)(C)N1CNC2CNNC2C1=O
InChIInChI=1S/C9H18N4O/c1-9(2,3)13-5-10-6-4-11-12-7(6)8(13)14/h6-7,10-12H,4-5H2,1-3H3
InChIKeyBFQJQXBLSAKYES-UHFFFAOYSA-N
XLogP-0.98
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-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

6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one
CID 139494928
1-tert-butyl-3-cyclopropylpiperazine-2,5-dione
CID 64956164
(3R)-3-amino-1-tert-butylazetidin-2-one
CID 175542547
3,5-ditert-butyl-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridine-2,4-dione
CID 59067699
1-tert-butyl-4-ethylimidazolidin-2-one
CID 146336737
4-tert-butyl-2-methylmorpholin-3-one
CID 123264039
(3S)-1-tert-butyl-3-methylpiperazine-2,5-dione
CID 170050689
1-tert-butyl-1,3-azaphosphetidin-2-one
CID 58980621
3-cyclopropyl-1-(3-methylpentan-3-yl)piperazine-2,5-dione
CID 106329083
(3aS,6aR)-5-propyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 131858735
1,5-ditert-butyl-1,3,5-triazinan-2-one
CID 15121486
4,9-ditert-butyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8-trione
CID 146324613

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one (CID 153432367) is 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one is CC(C)(C)N1CNC2CNNC2C1=O.
What is the InChIKey of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is BFQJQXBLSAKYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-9(2,3)13-5-10-6-4-11-12-7(6)8(13)14/h6-7,10-12H,4-5H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one?
6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 198.27 g/mol, XLogP of -0.98, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 153432367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).