5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C20H29FN8 — CID 78054555

IUPAC5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC3)n2)cn1
InChIInChI=1S/C20H29FN8/c21-4-7-29-13-14(11-24-29)17-10-15-18(12-23-17)26-27-20(15)16-2-1-3-19(25-16)28-8-5-22-6-9-28/h1-3,11,13,15,17-18,20,22-23,26-27H,4-10,12H2
InChIKeyATOFTDQEWLBYCC-UHFFFAOYSA-N
MW400.51 g/mol
LogP0.53
Rot. Bonds5

About 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054555) has the molecular formula C20H29FN8 and a molecular weight of 400.51 g/mol. Its IUPAC name is 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054555
Molecular FormulaC20H29FN8
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC3)n2)cn1
InChIInChI=1S/C20H29FN8/c21-4-7-29-13-14(11-24-29)17-10-15-18(12-23-17)26-27-20(15)16-2-1-3-19(25-16)28-8-5-22-6-9-28/h1-3,11,13,15,17-18,20,22-23,26-27H,4-10,12H2
InChIKeyATOFTDQEWLBYCC-UHFFFAOYSA-N
XLogP0.53
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054555) is 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is FCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC3)n2)cn1.
What is the InChIKey of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is ATOFTDQEWLBYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN8/c21-4-7-29-13-14(11-24-29)17-10-15-18(12-23-17)26-27-20(15)16-2-1-3-19(25-16)28-8-5-22-6-9-28/h1-3,11,13,15,17-18,20,22-23,26-27H,4-10,12H2.
What are the key properties of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 400.51 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).