1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

C25H28N6O2 — CID 19273825

About 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19273825) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19273825
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)n2)c1
• InChI: InChI=1S/C25H28N6O2/c1-18-6-5-7-19(14-18)15-31-16-26-24(29-31)27-23(32)22-12-13-30(28-22)17-33-21-10-8-20(9-11-21)25(2,3)4/h5-14,16H,15,17H2,1-4H3,(H,27,29,32)
• InChIKey: ITKKWOQLBSOJCD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19273825) is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)n2)c1.

What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is ITKKWOQLBSOJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-18-6-5-7-19(14-18)15-31-16-26-24(29-31)27-23(32)22-12-13-30(28-22)17-33-21-10-8-20(9-11-21)25(2,3)4/h5-14,16H,15,17H2,1-4H3,(H,27,29,32).

What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).