6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H19N7 — CID 102793653

IUPAC6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1[nH]ncc1-c1nc(N2CC3CCCNC3C2)n[nH]1
InChIInChI=1S/C13H19N7/c1-8-10(5-15-17-8)12-16-13(19-18-12)20-6-9-3-2-4-14-11(9)7-20/h5,9,11,14H,2-4,6-7H2,1H3,(H,15,17)(H,16,18,19)
InChIKeySXLAEGVAFJLEDS-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.69
Rot. Bonds2

About 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102793653) has the molecular formula C13H19N7 and a molecular weight of 273.34 g/mol. Its IUPAC name is 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102793653
Molecular FormulaC13H19N7
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1[nH]ncc1-c1nc(N2CC3CCCNC3C2)n[nH]1
InChIInChI=1S/C13H19N7/c1-8-10(5-15-17-8)12-16-13(19-18-12)20-6-9-3-2-4-14-11(9)7-20/h5,9,11,14H,2-4,6-7H2,1H3,(H,15,17)(H,16,18,19)
InChIKeySXLAEGVAFJLEDS-UHFFFAOYSA-N
XLogP0.69
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

6-[5-(5-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793662
6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630
6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793725
6-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793699
6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793592
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one
CID 158094764
4-[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1H-1,2,4-triazol-5-yl]butan-2-ol
CID 102793729
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
CID 107552749
6-[5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793612
(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 133111806
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102793653) is 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1[nH]ncc1-c1nc(N2CC3CCCNC3C2)n[nH]1.
What is the InChIKey of 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is SXLAEGVAFJLEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7/c1-8-10(5-15-17-8)12-16-13(19-18-12)20-6-9-3-2-4-14-11(9)7-20/h5,9,11,14H,2-4,6-7H2,1H3,(H,15,17)(H,16,18,19).
What are the key properties of 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 273.34 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102793653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).