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

C20H15Cl2FN6O2 — CID 19269696

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

1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19269696) has the molecular formula C20H15Cl2FN6O2 and a molecular weight of 461.28 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19269696
• Molecular Formula: C20H15Cl2FN6O2
• Molecular Weight: 461.28 g/mol
• Exact Mass: 460.06
• IUPAC Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccn(COc2cccc(Cl)c2Cl)n1
• InChI: InChI=1S/C20H15Cl2FN6O2/c21-15-2-1-3-17(18(15)22)31-12-28-9-8-16(26-28)19(30)25-20-24-11-29(27-20)10-13-4-6-14(23)7-5-13/h1-9,11H,10,12H2,(H,25,27,30)
• InChIKey: CMLTULVULXLIEF-UHFFFAOYSA-N
• XLogP: 4.26
• 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	461.28
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19269696) is 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccn(COc2cccc(Cl)c2Cl)n1.

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

The InChIKey is CMLTULVULXLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN6O2/c21-15-2-1-3-17(18(15)22)31-12-28-9-8-16(26-28)19(30)25-20-24-11-29(27-20)10-13-4-6-14(23)7-5-13/h1-9,11H,10,12H2,(H,25,27,30).

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

1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 461.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).