1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one

C14H27N3O — CID 59996923

IUPAC1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one
SMILESCC(C)(C)N1CCC2C(=O)NN(C(C)(C)C)C2C1
InChIInChI=1S/C14H27N3O/c1-13(2,3)16-8-7-10-11(9-16)17(14(4,5)6)15-12(10)18/h10-11H,7-9H2,1-6H3,(H,15,18)
InChIKeyZZYOCNRIGGIDOI-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.62
Rot. Bonds

About 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one

1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 59996923) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID59996923
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one
SMILESCC(C)(C)N1CCC2C(=O)NN(C(C)(C)C)C2C1
InChIInChI=1S/C14H27N3O/c1-13(2,3)16-8-7-10-11(9-16)17(14(4,5)6)15-12(10)18/h10-11H,7-9H2,1-6H3,(H,15,18)
InChIKeyZZYOCNRIGGIDOI-UHFFFAOYSA-N
XLogP1.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one (CID 59996923) is 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one is CC(C)(C)N1CCC2C(=O)NN(C(C)(C)C)C2C1.
What is the InChIKey of 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is ZZYOCNRIGGIDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-13(2,3)16-8-7-10-11(9-16)17(14(4,5)6)15-12(10)18/h10-11H,7-9H2,1-6H3,(H,15,18).
What are the key properties of 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one?
1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 253.39 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 59996923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).