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

C20H16Cl2F3N3O — CID 10928353

IUPAC2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F3N3O/c1-27(2)18(29)10-13-11-28(15-6-4-14(5-7-15)20(23,24)25)26-19(13)12-3-8-16(21)17(22)9-12/h3-9,11H,10H2,1-2H3
InChIKeyVAEUGHSPYWPCJC-UHFFFAOYSA-N
MW442.27 g/mol
LogP5.50
Rot. Bonds4

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

2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide (PubChem CID 10928353) has the molecular formula C20H16Cl2F3N3O and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide
PubChem CID10928353
Molecular FormulaC20H16Cl2F3N3O
Molecular Weight442.27 g/mol
Exact Mass441.06
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F3N3O/c1-27(2)18(29)10-13-11-28(15-6-4-14(5-7-15)20(23,24)25)26-19(13)12-3-8-16(21)17(22)9-12/h3-9,11H,10H2,1-2H3
InChIKeyVAEUGHSPYWPCJC-UHFFFAOYSA-N
XLogP5.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide (CID 10928353) is 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1cn(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide?
The InChIKey is VAEUGHSPYWPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O/c1-27(2)18(29)10-13-11-28(15-6-4-14(5-7-15)20(23,24)25)26-19(13)12-3-8-16(21)17(22)9-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide?
2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide has a molecular weight of 442.27 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 10928353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).