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

C11H17N3O — CID 79937725

IUPAC3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile
SMILESCC1CN2CCCC2CN1C(=O)CC#N
InChIInChI=1S/C11H17N3O/c1-9-7-13-6-2-3-10(13)8-14(9)11(15)4-5-12/h9-10H,2-4,6-8H2,1H3
InChIKeyJNVQVYBTMLNWCD-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.60
Rot. Bonds1

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

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile (PubChem CID 79937725) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile
PubChem CID79937725
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile
SMILESCC1CN2CCCC2CN1C(=O)CC#N
InChIInChI=1S/C11H17N3O/c1-9-7-13-6-2-3-10(13)8-14(9)11(15)4-5-12/h9-10H,2-4,6-8H2,1H3
InChIKeyJNVQVYBTMLNWCD-UHFFFAOYSA-N
XLogP0.60
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide
CID 79937724
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 79931310
2-(cyclopropylmethylamino)-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone;dihydrochloride
CID 119888274
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 79938269
2,2,2-trifluoro-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 78960092
2-(4-aminocyclohexyl)-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 79919210
6-amino-4-ethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-one
CID 79938507
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopentane-1-carbonitrile
CID 78992349
2-(cyclopropylmethoxy)-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 75421366
(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
CID 82964397
2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile (CID 79937725) is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile is CC1CN2CCCC2CN1C(=O)CC#N.
What is the InChIKey of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile?
The InChIKey is JNVQVYBTMLNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9-7-13-6-2-3-10(13)8-14(9)11(15)4-5-12/h9-10H,2-4,6-8H2,1H3.
What are the key properties of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile?
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile has a molecular weight of 207.28 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79937725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).