1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

C12H18N2O3 — CID 58174292

IUPAC1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cnc([C@H](O)CO)cn1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)11(17)4-8-5-14-9(6-13-8)10(16)7-15/h5-6,10,15-16H,4,7H2,1-3H3/t10-/m1/s1
InChIKeyNEGHOUBNRAXJOT-SNVBAGLBSA-N
MW238.29 g/mol
LogP0.66
Rot. Bonds4

About 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 58174292) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
PubChem CID58174292
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cnc([C@H](O)CO)cn1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)11(17)4-8-5-14-9(6-13-8)10(16)7-15/h5-6,10,15-16H,4,7H2,1-3H3/t10-/m1/s1
InChIKeyNEGHOUBNRAXJOT-SNVBAGLBSA-N
XLogP0.66
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (CID 58174292) is 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1cnc([C@H](O)CO)cn1.
What is the InChIKey of 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is NEGHOUBNRAXJOT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)11(17)4-8-5-14-9(6-13-8)10(16)7-15/h5-6,10,15-16H,4,7H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 238.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58174292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).