N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

C23H22F3N3O4 — CID 46542117

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCOc1ccc(OC)c(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C23H22F3N3O4/c1-13-20(14(2)29(28-13)17-7-5-6-16(11-17)23(24,25)26)21(30)22(31)27-12-15-10-18(32-3)8-9-19(15)33-4/h5-11H,12H2,1-4H3,(H,27,31)
InChIKeyNEQCZNRMFYACNL-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.02
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (PubChem CID 46542117) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
PubChem CID46542117
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCOc1ccc(OC)c(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C23H22F3N3O4/c1-13-20(14(2)29(28-13)17-7-5-6-16(11-17)23(24,25)26)21(30)22(31)27-12-15-10-18(32-3)8-9-19(15)33-4/h5-11H,12H2,1-4H3,(H,27,31)
InChIKeyNEQCZNRMFYACNL-UHFFFAOYSA-N
XLogP4.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (CID 46542117) is N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is COc1ccc(OC)c(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The InChIKey is NEQCZNRMFYACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-13-20(14(2)29(28-13)17-7-5-6-16(11-17)23(24,25)26)21(30)22(31)27-12-15-10-18(32-3)8-9-19(15)33-4/h5-11H,12H2,1-4H3,(H,27,31).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 461.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 46542117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).