[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H26N6O — CID 164694244

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

[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 164694244) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 164694244
• Molecular Formula: C21H26N6O
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.22
• IUPAC Name: [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: Cc1cc(C)n(-c2ccc(C(=O)N3Cc4nnc(C(C)C)n4[C@@H](C)C3)cc2)n1
• InChI: InChI=1S/C21H26N6O/c1-13(2)20-23-22-19-12-25(11-16(5)26(19)20)21(28)17-6-8-18(9-7-17)27-15(4)10-14(3)24-27/h6-10,13,16H,11-12H2,1-5H3/t16-/m0/s1
• InChIKey: BGLPJPWWBFOTTA-INIZCTEOSA-N
• XLogP: 3.42
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 164694244) is [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

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

The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3Cc4nnc(C(C)C)n4[C@@H](C)C3)cc2)n1.

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

The InChIKey is BGLPJPWWBFOTTA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O/c1-13(2)20-23-22-19-12-25(11-16(5)26(19)20)21(28)17-6-8-18(9-7-17)27-15(4)10-14(3)24-27/h6-10,13,16H,11-12H2,1-5H3/t16-/m0/s1.

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

[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 164694244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).