2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide

C21H21F3N4O2 — CID 118560399

IUPAC2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-27(2)17-7-3-15(4-8-17)13-20(29)25-19-11-12-28(26-19)14-16-5-9-18(10-6-16)30-21(22,23)24/h3-12H,13-14H2,1-2H3,(H,25,26,29)
InChIKeyFNWSFNYSFQMFLL-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide

2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide (PubChem CID 118560399) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
PubChem CID118560399
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-27(2)17-7-3-15(4-8-17)13-20(29)25-19-11-12-28(26-19)14-16-5-9-18(10-6-16)30-21(22,23)24/h3-12H,13-14H2,1-2H3,(H,25,26,29)
InChIKeyFNWSFNYSFQMFLL-UHFFFAOYSA-N
XLogP4.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide (CID 118560399) is 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide is CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide?
The InChIKey is FNWSFNYSFQMFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-27(2)17-7-3-15(4-8-17)13-20(29)25-19-11-12-28(26-19)14-16-5-9-18(10-6-16)30-21(22,23)24/h3-12H,13-14H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide has a molecular weight of 418.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 118560399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).