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

C18H20N6O — CID 163315618

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

(5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163315618) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

• Compound Name: (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
• PubChem CID: 163315618
• Molecular Formula: C18H20N6O
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.17
• IUPAC Name: (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
• SMILES: Cc1n[nH]c(C)c1-c1nnc2n1[C@@H](C)C(=O)N(Cc1ccccc1)C2
• InChI: InChI=1S/C18H20N6O/c1-11-16(12(2)20-19-11)17-22-21-15-10-23(18(25)13(3)24(15)17)9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,19,20)/t13-/m0/s1
• InChIKey: LVBIXDSSVLNLRZ-ZDUSSCGKSA-N
• XLogP: 2.39
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.40
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163315618) is (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

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

The canonical SMILES for (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is Cc1n[nH]c(C)c1-c1nnc2n1[C@@H](C)C(=O)N(Cc1ccccc1)C2.

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

The InChIKey is LVBIXDSSVLNLRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O/c1-11-16(12(2)20-19-11)17-22-21-15-10-23(18(25)13(3)24(15)17)9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,19,20)/t13-/m0/s1.

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

(5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 336.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163315618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).