3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

C21H19N7O4 — CID 121116094

About 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 121116094) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 121116094
• Molecular Formula: C21H19N7O4
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.15
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• SMILES: Cn1c(-c2ccccn2)nn(CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c1=O
• InChI: InChI=1S/C21H19N7O4/c1-27-19(14-4-2-3-7-22-14)26-28(21(27)30)9-8-23-20(29)16-11-15(24-25-16)13-5-6-17-18(10-13)32-12-31-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,29)(H,24,25)
• InChIKey: HCCUNTNSXIUVPA-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 128.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 121116094) is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide is Cn1c(-c2ccccn2)nn(CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c1=O.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?

The InChIKey is HCCUNTNSXIUVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c1-27-19(14-4-2-3-7-22-14)26-28(21(27)30)9-8-23-20(29)16-11-15(24-25-16)13-5-6-17-18(10-13)32-12-31-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,29)(H,24,25).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?

3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 121116094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).