1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide

C22H22ClF2N3O4 — CID 19275452

About 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide (PubChem CID 19275452) has the molecular formula C22H22ClF2N3O4 and a molecular weight of 465.88 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
• PubChem CID: 19275452
• Molecular Formula: C22H22ClF2N3O4
• Molecular Weight: 465.88 g/mol
• Exact Mass: 465.13
• IUPAC Name: 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
• SMILES: CCOc1cc(NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)ccc1OC(F)F
• InChI: InChI=1S/C22H22ClF2N3O4/c1-4-30-19-11-15(5-6-18(19)32-22(24)25)26-21(29)17-7-8-28(27-17)12-31-16-9-13(2)20(23)14(3)10-16/h5-11,22H,4,12H2,1-3H3,(H,26,29)
• InChIKey: JUNHNAJSPFLXDK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.88
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide (CID 19275452) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide is CCOc1cc(NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)ccc1OC(F)F.

What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide?

The InChIKey is JUNHNAJSPFLXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4/c1-4-30-19-11-15(5-6-18(19)32-22(24)25)26-21(29)17-7-8-28(27-17)12-31-16-9-13(2)20(23)14(3)10-16/h5-11,22H,4,12H2,1-3H3,(H,26,29).

What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide?

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide has a molecular weight of 465.88 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).