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

C18H26N6O2 — CID 164695351

IUPAC1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2ccnn2C)Cc2nnc(C3CCOCC3)n21
InChIInChI=1S/C18H26N6O2/c1-13-11-23(17(25)4-3-15-5-8-19-22(15)2)12-16-20-21-18(24(13)16)14-6-9-26-10-7-14/h5,8,13-14H,3-4,6-7,9-12H2,1-2H3/t13-/m0/s1
InChIKeyOKWIZVGAHGDKGY-ZDUSSCGKSA-N
MW358.45 g/mol
LogP1.44
Rot. Bonds4

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

1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 164695351) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID164695351
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2ccnn2C)Cc2nnc(C3CCOCC3)n21
InChIInChI=1S/C18H26N6O2/c1-13-11-23(17(25)4-3-15-5-8-19-22(15)2)12-16-20-21-18(24(13)16)14-6-9-26-10-7-14/h5,8,13-14H,3-4,6-7,9-12H2,1-2H3/t13-/m0/s1
InChIKeyOKWIZVGAHGDKGY-ZDUSSCGKSA-N
XLogP1.44
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one with MolForge

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Related Compounds

1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
CID 164688789
formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 166598619
3-[2-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 165418878
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 165427113
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 165417641
(5-methoxy-1-methyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164697376
formic acid;(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166598304
3-(2-methylpyrazol-3-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 118790726
1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone
CID 164700253
1-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridin-4-ylpropan-1-one
CID 164692866
3-[2-(2-methylpyrazol-3-yl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 103002033
3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 124989317

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 164695351) is 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is C[C@H]1CN(C(=O)CCc2ccnn2C)Cc2nnc(C3CCOCC3)n21.
What is the InChIKey of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is OKWIZVGAHGDKGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-13-11-23(17(25)4-3-15-5-8-19-22(15)2)12-16-20-21-18(24(13)16)14-6-9-26-10-7-14/h5,8,13-14H,3-4,6-7,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 358.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 164695351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).