5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C22H19FN4O2 — CID 55835373

IUPAC5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cnn(-c3ccc(F)cc3)c2CC)c1
InChIInChI=1S/C22H19FN4O2/c1-3-15-6-5-7-17(12-15)26-21(28)14-24-22(29)19-13-25-27(20(19)4-2)18-10-8-16(23)9-11-18/h1,5-13H,4,14H2,2H3,(H,24,29)(H,26,28)
InChIKeyYRXCVJXMITUWFP-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.92
Rot. Bonds6

About 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 55835373) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID55835373
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cnn(-c3ccc(F)cc3)c2CC)c1
InChIInChI=1S/C22H19FN4O2/c1-3-15-6-5-7-17(12-15)26-21(28)14-24-22(29)19-13-25-27(20(19)4-2)18-10-8-16(23)9-11-18/h1,5-13H,4,14H2,2H3,(H,24,29)(H,26,28)
InChIKeyYRXCVJXMITUWFP-UHFFFAOYSA-N
XLogP2.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-N-(3-ethylphenyl)-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31887301
N-(3-cyanophenyl)-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 46586204
N-[(3-carbamoylphenyl)methyl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 32637853
3-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55810939
N-(3,4-dimethoxyphenyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31900906
2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241427
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-(3-aminopropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119406144
5-ethyl-1-(4-fluorophenyl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]pyrazole-4-carboxamide
CID 31892941
5-ethyl-N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)pyrazole-4-carbohydrazide
CID 31891063
5-ethyl-1-(4-fluorophenyl)-N'-(2-hydroxybenzoyl)pyrazole-4-carbohydrazide
CID 31978367

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 55835373) is 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2cnn(-c3ccc(F)cc3)c2CC)c1.
What is the InChIKey of 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is YRXCVJXMITUWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-3-15-6-5-7-17(12-15)26-21(28)14-24-22(29)19-13-25-27(20(19)4-2)18-10-8-16(23)9-11-18/h1,5-13H,4,14H2,2H3,(H,24,29)(H,26,28).
What are the key properties of 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55835373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).