N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

C16H25N9O — CID 109435905

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (PubChem CID 109435905) has the molecular formula C16H25N9O and a molecular weight of 359.44 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
• PubChem CID: 109435905
• Molecular Formula: C16H25N9O
• Molecular Weight: 359.44 g/mol
• Exact Mass: 359.22
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
• SMILES: C/N=C(\NCCCCn1cnnc1)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C16H25N9O/c1-17-16(18-5-3-4-6-23-12-19-20-13-23)24-7-8-25(15(26)11-24)14-9-21-22(2)10-14/h9-10,12-13H,3-8,11H2,1-2H3,(H,17,18)
• InChIKey: CNEZJENKIYVXHU-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.44
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (CID 109435905) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCn1cnnc1)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?

The InChIKey is CNEZJENKIYVXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N9O/c1-17-16(18-5-3-4-6-23-12-19-20-13-23)24-7-8-25(15(26)11-24)14-9-21-22(2)10-14/h9-10,12-13H,3-8,11H2,1-2H3,(H,17,18).

What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 359.44 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109435905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).