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

C19H29N9O2 — CID 109436379

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide (PubChem CID 109436379) has the molecular formula C19H29N9O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide
• PubChem CID: 109436379
• Molecular Formula: C19H29N9O2
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.24
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C19H29N9O2/c1-20-18(25-10-11-26(17(29)14-25)15-12-22-24(2)13-15)21-7-5-9-28-19(30)27-8-4-3-6-16(27)23-28/h12-13H,3-11,14H2,1-2H3,(H,20,21)
• InChIKey: JUCYONJTNWXHHI-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 105.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide (CID 109436379) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide.

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

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1.

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

The InChIKey is JUCYONJTNWXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N9O2/c1-20-18(25-10-11-26(17(29)14-25)15-12-22-24(2)13-15)21-7-5-9-28-19(30)27-8-4-3-6-16(27)23-28/h12-13H,3-11,14H2,1-2H3,(H,20,21).

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 415.50 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109436379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).