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

C12H17N7 — CID 136758256

IUPAC1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1n[nH]cc1-c1nc(N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C12H17N7/c1-2-8-4-13-7-10(8)19(3-1)12-16-11(17-18-12)9-5-14-15-6-9/h5-6,8,10,13H,1-4,7H2,(H,14,15)(H,16,17,18)
InChIKeyIYJYJQFNCNFGLX-UHFFFAOYSA-N
MW259.32 g/mol
LogP0.38
Rot. Bonds2

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

1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 136758256) has the molecular formula C12H17N7 and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID136758256
Molecular FormulaC12H17N7
Molecular Weight259.32 g/mol
Exact Mass259.15
IUPAC Name1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1n[nH]cc1-c1nc(N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C12H17N7/c1-2-8-4-13-7-10(8)19(3-1)12-16-11(17-18-12)9-5-14-15-6-9/h5-6,8,10,13H,1-4,7H2,(H,14,15)(H,16,17,18)
InChIKeyIYJYJQFNCNFGLX-UHFFFAOYSA-N
XLogP0.38
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 136758256) is 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1n[nH]cc1-c1nc(N2CCCC3CNCC32)n[nH]1.
What is the InChIKey of 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is IYJYJQFNCNFGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7/c1-2-8-4-13-7-10(8)19(3-1)12-16-11(17-18-12)9-5-14-15-6-9/h5-6,8,10,13H,1-4,7H2,(H,14,15)(H,16,17,18).
What are the key properties of 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 259.32 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 136758256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).