1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C12H19N5O — CID 103194848

IUPAC1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1cnn(CCN2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C12H19N5O/c13-9-6-15-17(8-9)5-4-16-3-1-2-10-11(16)7-14-12(10)18/h6,8,10-11H,1-5,7,13H2,(H,14,18)
InChIKeySNFKNPXAVMILDD-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.32
Rot. Bonds3

About 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194848) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194848
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1cnn(CCN2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C12H19N5O/c13-9-6-15-17(8-9)5-4-16-3-1-2-10-11(16)7-14-12(10)18/h6,8,10-11H,1-5,7,13H2,(H,14,18)
InChIKeySNFKNPXAVMILDD-UHFFFAOYSA-N
XLogP-0.32
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194843
1-[2-(4-aminopyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 62137875
1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196187
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
1-[(2-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198113
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-[2-(2-ethylazepan-1-yl)ethyl]pyrazol-4-amine
CID 104688946
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
[1-[2-(4-aminopyrazol-1-yl)ethyl]azepan-2-yl]methanol
CID 116634203
1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194768
2-[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]acetonitrile
CID 130840662

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194848) is 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1cnn(CCN2CCCC3C(=O)NCC32)c1.
What is the InChIKey of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SNFKNPXAVMILDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c13-9-6-15-17(8-9)5-4-16-3-1-2-10-11(16)7-14-12(10)18/h6,8,10-11H,1-5,7,13H2,(H,14,18).
What are the key properties of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 249.32 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).