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

C22H20Cl2N6O2 — CID 19275429

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

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19275429) has the molecular formula C22H20Cl2N6O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19275429
• Molecular Formula: C22H20Cl2N6O2
• Molecular Weight: 471.35 g/mol
• Exact Mass: 470.10
• IUPAC Name: 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1cc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)n2)cc(C)c1Cl
• InChI: InChI=1S/C22H20Cl2N6O2/c1-14-9-17(10-15(2)20(14)24)32-13-29-8-7-19(27-29)21(31)26-22-25-12-30(28-22)11-16-5-3-4-6-18(16)23/h3-10,12H,11,13H2,1-2H3,(H,26,28,31)
• InChIKey: GAKDHJIEBKKNTL-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 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19275429) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)n2)cc(C)c1Cl.

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

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

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

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]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 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).