1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole

C9H19N3 — CID 129157843

IUPAC1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole
SMILESCC(C)(C)N1NCC2CNCC21
InChIInChI=1S/C9H19N3/c1-9(2,3)12-8-6-10-4-7(8)5-11-12/h7-8,10-11H,4-6H2,1-3H3
InChIKeyNIGHGRPMUPCYIO-UHFFFAOYSA-N
MW169.27 g/mol
LogP0.19
Rot. Bonds

About 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole

1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole (PubChem CID 129157843) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole
PubChem CID129157843
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole
SMILESCC(C)(C)N1NCC2CNCC21
InChIInChI=1S/C9H19N3/c1-9(2,3)12-8-6-10-4-7(8)5-11-12/h7-8,10-11H,4-6H2,1-3H3
InChIKeyNIGHGRPMUPCYIO-UHFFFAOYSA-N
XLogP0.19
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine
CID 172811806
(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptane;dihydrochloride
CID 135392599
1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677812
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol
CID 102681942
(1R,5S)-6-iodo-3,6-diazabicyclo[3.2.0]heptane
CID 143887791
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680557
5-(2,2-dimethylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 58474347
bis(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole);dihydrochloride
CID 154734095
(3aR,6aR)-1-(2,2-dimethylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 131141034
2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
CID 126571223
(3aS,6aS)-N-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonamide
CID 104978113
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole (CID 129157843) is 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole is CC(C)(C)N1NCC2CNCC21.
What is the InChIKey of 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole?
The InChIKey is NIGHGRPMUPCYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-9(2,3)12-8-6-10-4-7(8)5-11-12/h7-8,10-11H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole?
1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole has a molecular weight of 169.27 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 129157843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).