N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide

C18H27N9O — CID 109432961

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide (PubChem CID 109432961) has the molecular formula C18H27N9O and a molecular weight of 385.48 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
• PubChem CID: 109432961
• Molecular Formula: C18H27N9O
• Molecular Weight: 385.48 g/mol
• Exact Mass: 385.23
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C18H27N9O/c1-3-19-18(20-11-16-23-22-15-6-4-5-7-27(15)16)25-8-9-26(17(28)13-25)14-10-21-24(2)12-14/h10,12H,3-9,11,13H2,1-2H3,(H,19,20)
• InChIKey: GMKZUEHVSNZKSD-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.48
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide (CID 109432961) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide.

What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1nnc2n1CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?

The InChIKey is GMKZUEHVSNZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9O/c1-3-19-18(20-11-16-23-22-15-6-4-5-7-27(15)16)25-8-9-26(17(28)13-25)14-10-21-24(2)12-14/h10,12H,3-9,11,13H2,1-2H3,(H,19,20).

What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 385.48 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109432961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).