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

C21H29F3N8 — CID 78054603

IUPAC5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNC(C(F)(F)F)C3)n2)cn1
InChIInChI=1S/C21H29F3N8/c1-2-32-11-13(9-27-32)16-8-14-17(10-26-16)29-30-20(14)15-4-3-5-19(28-15)31-7-6-25-18(12-31)21(22,23)24/h3-5,9,11,14,16-18,20,25-26,29-30H,2,6-8,10,12H2,1H3
InChIKeyJYBAGXDGLOHKAV-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.51
Rot. Bonds4

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

5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054603) has the molecular formula C21H29F3N8 and a molecular weight of 450.51 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054603
Molecular FormulaC21H29F3N8
Molecular Weight450.51 g/mol
Exact Mass450.25
IUPAC Name5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNC(C(F)(F)F)C3)n2)cn1
InChIInChI=1S/C21H29F3N8/c1-2-32-11-13(9-27-32)16-8-14-17(10-26-16)29-30-20(14)15-4-3-5-19(28-15)31-7-6-25-18(12-31)21(22,23)24/h3-5,9,11,14,16-18,20,25-26,29-30H,2,6-8,10,12H2,1H3
InChIKeyJYBAGXDGLOHKAV-UHFFFAOYSA-N
XLogP1.51
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054603) is 5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is CCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNC(C(F)(F)F)C3)n2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is JYBAGXDGLOHKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8/c1-2-32-11-13(9-27-32)16-8-14-17(10-26-16)29-30-20(14)15-4-3-5-19(28-15)31-7-6-25-18(12-31)21(22,23)24/h3-5,9,11,14,16-18,20,25-26,29-30H,2,6-8,10,12H2,1H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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 450.51 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)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 78054603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).