N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C24H24N8O2 — CID 55677783

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 55677783) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
• PubChem CID: 55677783
• Molecular Formula: C24H24N8O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
• SMILES: CC1N=C(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)NN(c2ccccc2)C1=O
• InChI: InChI=1S/C24H24N8O2/c1-16-24(34)32(18-11-6-3-7-12-18)30-22(28-16)23(33)27-14-8-13-20-19(15-25)21(26)31(29-20)17-9-4-2-5-10-17/h2-7,9-12,16H,8,13-14,26H2,1H3,(H,27,33)(H,28,30)
• InChIKey: LIPBTSHZVZRSMD-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 141.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?

The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 55677783) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?

The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is CC1N=C(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)NN(c2ccccc2)C1=O.

What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?

The InChIKey is LIPBTSHZVZRSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-16-24(34)32(18-11-6-3-7-12-18)30-22(28-16)23(33)27-14-8-13-20-19(15-25)21(26)31(29-20)17-9-4-2-5-10-17/h2-7,9-12,16H,8,13-14,26H2,1H3,(H,27,33)(H,28,30).

What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 55677783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).