N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H19F3N4O2 — CID 55810939

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2/c1-4-16-6-5-7-17(12-16)28-20(31)14-29(3)22(32)19-13-27-30(21(19)23(24,25)26)18-10-8-15(2)9-11-18/h1,5-13H,14H2,2-3H3,(H,28,31)
InChIKeyOCEXXPFAZVKUIL-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.89
Rot. Bonds5

About N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55810939) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55810939
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2/c1-4-16-6-5-7-17(12-16)28-20(31)14-29(3)22(32)19-13-27-30(21(19)23(24,25)26)18-10-8-15(2)9-11-18/h1,5-13H,14H2,2-3H3,(H,28,31)
InChIKeyOCEXXPFAZVKUIL-UHFFFAOYSA-N
XLogP3.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465647
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 55835373
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55958188
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55810911
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957425
N-(3-amino-4-methylpentyl)-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119660528
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767329
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55810939) is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OCEXXPFAZVKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-4-16-6-5-7-17(12-16)28-20(31)14-29(3)22(32)19-13-27-30(21(19)23(24,25)26)18-10-8-15(2)9-11-18/h1,5-13H,14H2,2-3H3,(H,28,31).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55810939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).