3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione

C17H20N6O2 — CID 136631052

About 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione (PubChem CID 136631052) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione
• PubChem CID: 136631052
• Molecular Formula: C17H20N6O2
• Molecular Weight: 340.39 g/mol
• Exact Mass: 340.16
• IUPAC Name: 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione
• SMILES: Cc1cn[nH]c1C=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O
• InChI: InChI=1S/C17H20N6O2/c1-9-7-20-23-10(9)5-12-15(24)22-13(16(25)21-12)6-11-14(17(2,3)4)19-8-18-11/h5-8H,1-4H3,(H,18,19)(H,20,23)(H,21,25)(H,22,24)
• InChIKey: ICGFGKNGIIOKMY-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 123.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.39
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione?

The IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione (CID 136631052) is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione.

What is the SMILES notation for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione?

The canonical SMILES for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione is Cc1cn[nH]c1C=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O.

What is the InChIKey of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione?

The InChIKey is ICGFGKNGIIOKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-9-7-20-23-10(9)5-12-15(24)22-13(16(25)21-12)6-11-14(17(2,3)4)19-8-18-11/h5-8H,1-4H3,(H,18,19)(H,20,23)(H,21,25)(H,22,24).

What are the key properties of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione?

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione has a molecular weight of 340.39 g/mol, XLogP of -0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 136631052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).