3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile

C11H14N4O — CID 136581157

IUPAC3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H]1CN(c2nccnc2C#N)C[C@H]1CO
InChIInChI=1S/C11H14N4O/c1-8-5-15(6-9(8)7-16)11-10(4-12)13-2-3-14-11/h2-3,8-9,16H,5-7H2,1H3/t8-,9+/m1/s1
InChIKeyLOMJSHPPMZVHQF-BDAKNGLRSA-N
MW218.26 g/mol
LogP0.41
Rot. Bonds2

About 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile

3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 136581157) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID136581157
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H]1CN(c2nccnc2C#N)C[C@H]1CO
InChIInChI=1S/C11H14N4O/c1-8-5-15(6-9(8)7-16)11-10(4-12)13-2-3-14-11/h2-3,8-9,16H,5-7H2,1H3/t8-,9+/m1/s1
InChIKeyLOMJSHPPMZVHQF-BDAKNGLRSA-N
XLogP0.41
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 136581157) is 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile is C[C@@H]1CN(c2nccnc2C#N)C[C@H]1CO.
What is the InChIKey of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is LOMJSHPPMZVHQF-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H14N4O/c1-8-5-15(6-9(8)7-16)11-10(4-12)13-2-3-14-11/h2-3,8-9,16H,5-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 136581157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).