7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C15H22N6O2 — CID 154762345

IUPAC7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nccc1[C@@H]1OCCC[C@H]1CN1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C15H22N6O2/c1-19-12(4-5-16-19)14-11(3-2-8-23-14)9-20-6-7-21-13(10-20)17-18-15(21)22/h4-5,11,14H,2-3,6-10H2,1H3,(H,18,22)/t11-,14+/m0/s1
InChIKeyGEQQVTQAEXJYLL-SMDDNHRTSA-N
MW318.38 g/mol
LogP0.29
Rot. Bonds3

About 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 154762345) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID154762345
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nccc1[C@@H]1OCCC[C@H]1CN1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C15H22N6O2/c1-19-12(4-5-16-19)14-11(3-2-8-23-14)9-20-6-7-21-13(10-20)17-18-15(21)22/h4-5,11,14H,2-3,6-10H2,1H3,(H,18,22)/t11-,14+/m0/s1
InChIKeyGEQQVTQAEXJYLL-SMDDNHRTSA-N
XLogP0.29
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 154762345) is 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cn1nccc1[C@@H]1OCCC[C@H]1CN1CCn2c(n[nH]c2=O)C1.
What is the InChIKey of 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is GEQQVTQAEXJYLL-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-19-12(4-5-16-19)14-11(3-2-8-23-14)9-20-6-7-21-13(10-20)17-18-15(21)22/h4-5,11,14H,2-3,6-10H2,1H3,(H,18,22)/t11-,14+/m0/s1.
What are the key properties of 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 318.38 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 154762345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).