3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone

C12H18N4O — CID 128954239

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN3CCCC3C2)cn1
InChIInChI=1S/C12H18N4O/c1-14-8-10(7-13-14)12(17)16-6-5-15-4-2-3-11(15)9-16/h7-8,11H,2-6,9H2,1H3
InChIKeyVITTZRFQFIKVFD-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.34
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 128954239) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID128954239
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN3CCCC3C2)cn1
InChIInChI=1S/C12H18N4O/c1-14-8-10(7-13-14)12(17)16-6-5-15-4-2-3-11(15)9-16/h7-8,11H,2-6,9H2,1H3
InChIKeyVITTZRFQFIKVFD-UHFFFAOYSA-N
XLogP0.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone
CID 129403659
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963
[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56866262
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone
CID 136533957
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-methylfuran-3-yl)methanone
CID 127981809
[3-(dimethylamino)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 141277119
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
(1-methylpyrazol-4-yl)-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95720627
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-1-methylpyrrol-2-yl)methanone
CID 61108285
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone (CID 128954239) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCN3CCCC3C2)cn1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is VITTZRFQFIKVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-14-8-10(7-13-14)12(17)16-6-5-15-4-2-3-11(15)9-16/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 128954239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).