methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate

C13H21N5O2 — CID 102808231

IUPACmethyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(N2CCCC3CNCC32)nn(C)c1N
InChIInChI=1S/C13H21N5O2/c1-17-11(14)10(13(19)20-2)12(16-17)18-5-3-4-8-6-15-7-9(8)18/h8-9,15H,3-7,14H2,1-2H3
InChIKeyQUALYEMXGNEBBH-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.02
Rot. Bonds2

About methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate

methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate (PubChem CID 102808231) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate
PubChem CID102808231
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Namemethyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(N2CCCC3CNCC32)nn(C)c1N
InChIInChI=1S/C13H21N5O2/c1-17-11(14)10(13(19)20-2)12(16-17)18-5-3-4-8-6-15-7-9(8)18/h8-9,15H,3-7,14H2,1-2H3
InChIKeyQUALYEMXGNEBBH-UHFFFAOYSA-N
XLogP-0.02
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate (CID 102808231) is methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate is COC(=O)c1c(N2CCCC3CNCC32)nn(C)c1N.
What is the InChIKey of methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate?
The InChIKey is QUALYEMXGNEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-17-11(14)10(13(19)20-2)12(16-17)18-5-3-4-8-6-15-7-9(8)18/h8-9,15H,3-7,14H2,1-2H3.
What are the key properties of methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate?
methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate has a molecular weight of 279.34 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 102808231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).