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

C16H20FN5 — CID 78054697

IUPAC3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(C2CC3C(CN2)NNC3c2ccccc2F)cn1
InChIInChI=1S/C16H20FN5/c1-22-9-10(7-19-22)14-6-12-15(8-18-14)20-21-16(12)11-4-2-3-5-13(11)17/h2-5,7,9,12,14-16,18,20-21H,6,8H2,1H3
InChIKeyQTQUMJNZICYLEU-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.43
Rot. Bonds2

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

3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054697) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054697
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(C2CC3C(CN2)NNC3c2ccccc2F)cn1
InChIInChI=1S/C16H20FN5/c1-22-9-10(7-19-22)14-6-12-15(8-18-14)20-21-16(12)11-4-2-3-5-13(11)17/h2-5,7,9,12,14-16,18,20-21H,6,8H2,1H3
InChIKeyQTQUMJNZICYLEU-UHFFFAOYSA-N
XLogP1.43
TPSA53.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054697) is 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Cn1cc(C2CC3C(CN2)NNC3c2ccccc2F)cn1.
What is the InChIKey of 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is QTQUMJNZICYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5/c1-22-9-10(7-19-22)14-6-12-15(8-18-14)20-21-16(12)11-4-2-3-5-13(11)17/h2-5,7,9,12,14-16,18,20-21H,6,8H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 301.37 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).