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

C20H17ClF3N3O3 — CID 19275265

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

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19275265) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
• PubChem CID: 19275265
• Molecular Formula: C20H17ClF3N3O3
• Molecular Weight: 439.82 g/mol
• Exact Mass: 439.09
• IUPAC Name: 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(OCn2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc(C)c1Cl
• InChI: InChI=1S/C20H17ClF3N3O3/c1-12-9-16(10-13(2)18(12)21)29-11-27-8-7-17(26-27)19(28)25-14-3-5-15(6-4-14)30-20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28)
• InChIKey: BTJKPUPUBPMARO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.82
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (CID 19275265) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc(C)c1Cl.

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

The InChIKey is BTJKPUPUBPMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-12-9-16(10-13(2)18(12)21)29-11-27-8-7-17(26-27)19(28)25-14-3-5-15(6-4-14)30-20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28).

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

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 439.82 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).