5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C13H18FN3 — CID 123132961

IUPAC5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCC1NNC2CNC(c3cccc(F)c3)CC12
InChIInChI=1S/C13H18FN3/c1-8-11-6-12(15-7-13(11)17-16-8)9-3-2-4-10(14)5-9/h2-5,8,11-13,15-17H,6-7H2,1H3
InChIKeyDGNUIRVIOUDGRZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.34
Rot. Bonds1

About 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 123132961) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID123132961
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCC1NNC2CNC(c3cccc(F)c3)CC12
InChIInChI=1S/C13H18FN3/c1-8-11-6-12(15-7-13(11)17-16-8)9-3-2-4-10(14)5-9/h2-5,8,11-13,15-17H,6-7H2,1H3
InChIKeyDGNUIRVIOUDGRZ-UHFFFAOYSA-N
XLogP1.34
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 123132961) is 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is CC1NNC2CNC(c3cccc(F)c3)CC12.
What is the InChIKey of 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is DGNUIRVIOUDGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-8-11-6-12(15-7-13(11)17-16-8)9-3-2-4-10(14)5-9/h2-5,8,11-13,15-17H,6-7H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 235.31 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 123132961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).