[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone

C19H21F3N4O2 — CID 35528555

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)14-3-1-5-16(11-14)28-13-26-8-6-17(23-26)18(27)25-10-9-24-7-2-4-15(24)12-25/h1,3,5-6,8,11,15H,2,4,7,9-10,12-13H2/t15-/m0/s1
InChIKeyRHHAVWBNNZNRRC-HNNXBMFYSA-N
MW394.40 g/mol
LogP2.86
Rot. Bonds4

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone (PubChem CID 35528555) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
PubChem CID35528555
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)14-3-1-5-16(11-14)28-13-26-8-6-17(23-26)18(27)25-10-9-24-7-2-4-15(24)12-25/h1,3,5-6,8,11,15H,2,4,7,9-10,12-13H2/t15-/m0/s1
InChIKeyRHHAVWBNNZNRRC-HNNXBMFYSA-N
XLogP2.86
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone with MolForge

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
CID 95750176
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CID 35535451
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 4863018
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
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CID 4867226
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 4863104
1,3-thiazol-4-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 45249267
N-(3-methoxypropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone (CID 35528555) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
The InChIKey is RHHAVWBNNZNRRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)14-3-1-5-16(11-14)28-13-26-8-6-17(23-26)18(27)25-10-9-24-7-2-4-15(24)12-25/h1,3,5-6,8,11,15H,2,4,7,9-10,12-13H2/t15-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone has a molecular weight of 394.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 35528555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).