2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C21H24F3N3O — CID 31872143

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O/c1-14(2)13-27-16(4)19(15(3)26-27)12-20(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28)
InChIKeyRNISKJZHMZTKND-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.89
Rot. Bonds5

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 31872143) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID31872143
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O/c1-14(2)13-27-16(4)19(15(3)26-27)12-20(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28)
InChIKeyRNISKJZHMZTKND-UHFFFAOYSA-N
XLogP3.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 31872143) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is RNISKJZHMZTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-14(2)13-27-16(4)19(15(3)26-27)12-20(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28).
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 391.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 31872143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).