N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

C22H20Cl2N6O2 — CID 19276306

About N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276306) has the molecular formula C22H20Cl2N6O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19276306
• Molecular Formula: C22H20Cl2N6O2
• Molecular Weight: 471.35 g/mol
• Exact Mass: 470.10
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C)cc(OCn2ccc(C(=O)Nc3ncn(Cc4c(Cl)cccc4Cl)n3)n2)c1
• InChI: InChI=1S/C22H20Cl2N6O2/c1-14-8-15(2)10-16(9-14)32-13-29-7-6-20(27-29)21(31)26-22-25-12-30(28-22)11-17-18(23)4-3-5-19(17)24/h3-10,12H,11,13H2,1-2H3,(H,26,28,31)
• InChIKey: SWXZLROIGINFBD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.35
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 19276306) is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(C)cc(OCn2ccc(C(=O)Nc3ncn(Cc4c(Cl)cccc4Cl)n3)n2)c1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is SWXZLROIGINFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O2/c1-14-8-15(2)10-16(9-14)32-13-29-7-6-20(27-29)21(31)26-22-25-12-30(28-22)11-17-18(23)4-3-5-19(17)24/h3-10,12H,11,13H2,1-2H3,(H,26,28,31).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 471.35 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).