2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C21H21F3N4O — CID 52906020

IUPAC2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(C)c1nn(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H21F3N4O/c1-27(2)20-18(16-6-4-3-5-7-16)13-28(26-20)14-19(29)25-12-15-8-10-17(11-9-15)21(22,23)24/h3-11,13H,12,14H2,1-2H3,(H,25,29)
InChIKeyKSQJIOATWHKVAQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.95
Rot. Bonds6

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

2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 52906020) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID52906020
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(C)c1nn(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H21F3N4O/c1-27(2)20-18(16-6-4-3-5-7-16)13-28(26-20)14-19(29)25-12-15-8-10-17(11-9-15)21(22,23)24/h3-11,13H,12,14H2,1-2H3,(H,25,29)
InChIKeyKSQJIOATWHKVAQ-UHFFFAOYSA-N
XLogP3.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]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-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 52906020) is 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CN(C)c1nn(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1-c1ccccc1.
What is the InChIKey of 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is KSQJIOATWHKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-27(2)20-18(16-6-4-3-5-7-16)13-28(26-20)14-19(29)25-12-15-8-10-17(11-9-15)21(22,23)24/h3-11,13H,12,14H2,1-2H3,(H,25,29).
What are the key properties of 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 402.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-phenylpyrazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 52906020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).