N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

C22H18ClF3N4O3 — CID 25471794

IUPACN-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1Cl
InChIInChI=1S/C22H18ClF3N4O3/c1-11-19(12(2)30(29-11)16-6-4-5-14(9-16)22(24,25)26)20(32)21(33)28-15-7-8-18(17(23)10-15)27-13(3)31/h4-10H,1-3H3,(H,27,31)(H,28,33)
InChIKeyZABFXTIDPQDVHP-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.94
Rot. Bonds5

About N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (PubChem CID 25471794) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
PubChem CID25471794
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC NameN-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1Cl
InChIInChI=1S/C22H18ClF3N4O3/c1-11-19(12(2)30(29-11)16-6-4-5-14(9-16)22(24,25)26)20(32)21(33)28-15-7-8-18(17(23)10-15)27-13(3)31/h4-10H,1-3H3,(H,27,31)(H,28,33)
InChIKeyZABFXTIDPQDVHP-UHFFFAOYSA-N
XLogP4.94
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]phenyl]-2-methylpropanamide
CID 55609809
N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 30296091
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(3-sulfamoylphenyl)acetamide
CID 27005890
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30184876
N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 55733995
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 24538405
3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
CID 46592748
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 42921507
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
CID 51558538
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 24545214

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The IUPAC name of N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (CID 25471794) is N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is CC(=O)Nc1ccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1Cl.
What is the InChIKey of N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The InChIKey is ZABFXTIDPQDVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-11-19(12(2)30(29-11)16-6-4-5-14(9-16)22(24,25)26)20(32)21(33)28-15-7-8-18(17(23)10-15)27-13(3)31/h4-10H,1-3H3,(H,27,31)(H,28,33).
What are the key properties of N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 478.86 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 25471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).