1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C21H15Cl3FN5O2 — CID 19268794

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19268794) has the molecular formula C21H15Cl3FN5O2 and a molecular weight of 494.74 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19268794
• Molecular Formula: C21H15Cl3FN5O2
• Molecular Weight: 494.74 g/mol
• Exact Mass: 493.03
• IUPAC Name: 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccn(COc2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C21H15Cl3FN5O2/c22-15-2-1-3-16(23)14(15)11-29-9-7-20(28-29)26-21(31)19-6-8-30(27-19)12-32-13-4-5-18(25)17(24)10-13/h1-10H,11-12H2,(H,26,28,31)
• InChIKey: QFUGKYNWXYCXOH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19268794) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccn(COc2ccc(F)c(Cl)c2)n1.

What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is QFUGKYNWXYCXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3FN5O2/c22-15-2-1-3-16(23)14(15)11-29-9-7-20(28-29)26-21(31)19-6-8-30(27-19)12-32-13-4-5-18(25)17(24)10-13/h1-10H,11-12H2,(H,26,28,31).

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

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 494.74 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).