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

C18H20N6O — CID 163310455

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

(5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163310455) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

• Compound Name: (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
• PubChem CID: 163310455
• Molecular Formula: C18H20N6O
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.17
• IUPAC Name: (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
• SMILES: Cc1cc(-c2nnc3n2[C@@H](C)C(=O)N(CCc2ccccc2)C3)n[nH]1
• InChI: InChI=1S/C18H20N6O/c1-12-10-15(20-19-12)17-22-21-16-11-23(18(25)13(2)24(16)17)9-8-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11H2,1-2H3,(H,19,20)/t13-/m0/s1
• InChIKey: RNJLBFDDVLQNOJ-ZDUSSCGKSA-N
• XLogP: 2.12
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.40
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?

The IUPAC name of (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163310455) is (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

What is the SMILES notation for (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?

The canonical SMILES for (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is Cc1cc(-c2nnc3n2[C@@H](C)C(=O)N(CCc2ccccc2)C3)n[nH]1.

What is the InChIKey of (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?

The InChIKey is RNJLBFDDVLQNOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-10-15(20-19-12)17-22-21-16-11-23(18(25)13(2)24(16)17)9-8-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11H2,1-2H3,(H,19,20)/t13-/m0/s1.

What are the key properties of (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?

(5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 336.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163310455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).