N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C20H15Cl3N6O2 — CID 19270017

About N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19270017) has the molecular formula C20H15Cl3N6O2 and a molecular weight of 477.74 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19270017
• Molecular Formula: C20H15Cl3N6O2
• Molecular Weight: 477.74 g/mol
• Exact Mass: 476.03
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(COc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C20H15Cl3N6O2/c21-14-4-1-3-13(9-14)10-29-11-24-20(27-29)25-19(30)17-7-8-28(26-17)12-31-18-15(22)5-2-6-16(18)23/h1-9,11H,10,12H2,(H,25,27,30)
• InChIKey: NSXJQHVHENHKJM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.74
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19270017) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(COc2c(Cl)cccc2Cl)n1.

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

The InChIKey is NSXJQHVHENHKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N6O2/c21-14-4-1-3-13(9-14)10-29-11-24-20(27-29)25-19(30)17-7-8-28(26-17)12-31-18-15(22)5-2-6-16(18)23/h1-9,11H,10,12H2,(H,25,27,30).

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

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 477.74 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19270017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).