2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide

C19H14Cl2F3N3O2 — CID 10917243

IUPAC2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide
SMILESCONC(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2F3N3O2/c1-29-26-17(28)8-12-10-27(14-4-2-3-13(9-14)19(22,23)24)25-18(12)11-5-6-15(20)16(21)7-11/h2-7,9-10H,8H2,1H3,(H,26,28)
InChIKeyLANGMCAKWHZIPW-UHFFFAOYSA-N
MW444.24 g/mol
LogP5.09
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide

2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide (PubChem CID 10917243) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide
PubChem CID10917243
Molecular FormulaC19H14Cl2F3N3O2
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide
SMILESCONC(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2F3N3O2/c1-29-26-17(28)8-12-10-27(14-4-2-3-13(9-14)19(22,23)24)25-18(12)11-5-6-15(20)16(21)7-11/h2-7,9-10H,8H2,1H3,(H,26,28)
InChIKeyLANGMCAKWHZIPW-UHFFFAOYSA-N
XLogP5.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide (CID 10917243) is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide is CONC(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide?
The InChIKey is LANGMCAKWHZIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c1-29-26-17(28)8-12-10-27(14-4-2-3-13(9-14)19(22,23)24)25-18(12)11-5-6-15(20)16(21)7-11/h2-7,9-10H,8H2,1H3,(H,26,28).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide?
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide has a molecular weight of 444.24 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methoxyacetamide is sourced from PubChem (CID 10917243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).