1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide

C26H21FN6O2 — CID 56510446

About 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide (PubChem CID 56510446) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide
• PubChem CID: 56510446
• Molecular Formula: C26H21FN6O2
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.17
• IUPAC Name: 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide
• SMILES: COc1ccccc1-c1nc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(C)c2)n[nH]1
• InChI: InChI=1S/C26H21FN6O2/c1-16-6-5-7-17(14-16)23-21(15-33(32-23)19-12-10-18(27)11-13-19)25(34)29-26-28-24(30-31-26)20-8-3-4-9-22(20)35-2/h3-15H,1-2H3,(H2,28,29,30,31,34)
• InChIKey: GJBFTCDUPUKMQL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide (CID 56510446) is 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide is COc1ccccc1-c1nc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(C)c2)n[nH]1.

What is the InChIKey of 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide?

The InChIKey is GJBFTCDUPUKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-16-6-5-7-17(14-16)23-21(15-33(32-23)19-12-10-18(27)11-13-19)25(34)29-26-28-24(30-31-26)20-8-3-4-9-22(20)35-2/h3-15H,1-2H3,(H2,28,29,30,31,34).

What are the key properties of 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide?

1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).