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

C21H19ClN6O2 — CID 19265271

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

1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19265271) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19265271
• Molecular Formula: C21H19ClN6O2
• Molecular Weight: 422.88 g/mol
• Exact Mass: 422.13
• IUPAC Name: 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccccc1Cn1cnc(NC(=O)c2ccn(COc3ccccc3Cl)n2)n1
• InChI: InChI=1S/C21H19ClN6O2/c1-15-6-2-3-7-16(15)12-28-13-23-21(26-28)24-20(29)18-10-11-27(25-18)14-30-19-9-5-4-8-17(19)22/h2-11,13H,12,14H2,1H3,(H,24,26,29)
• InChIKey: JNJQHEFDEMCLCU-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.88
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19265271) is 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1ccccc1Cn1cnc(NC(=O)c2ccn(COc3ccccc3Cl)n2)n1.

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

The InChIKey is JNJQHEFDEMCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-15-6-2-3-7-16(15)12-28-13-23-21(26-28)24-20(29)18-10-11-27(25-18)14-30-19-9-5-4-8-17(19)22/h2-11,13H,12,14H2,1H3,(H,24,26,29).

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

1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).