2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide

C22H22FN3O3 — CID 24550122

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide
SMILESCOc1ccc(C(C)NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1F
InChIInChI=1S/C22H22FN3O3/c1-13(16-10-11-19(29-4)18(23)12-16)24-22(28)21(27)20-14(2)25-26(15(20)3)17-8-6-5-7-9-17/h5-13H,1-4H3,(H,24,28)
InChIKeyJWYBJPBFDYCFFQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.70
Rot. Bonds6

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide (PubChem CID 24550122) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide
PubChem CID24550122
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide
SMILESCOc1ccc(C(C)NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1F
InChIInChI=1S/C22H22FN3O3/c1-13(16-10-11-19(29-4)18(23)12-16)24-22(28)21(27)20-14(2)25-26(15(20)3)17-8-6-5-7-9-17/h5-13H,1-4H3,(H,24,28)
InChIKeyJWYBJPBFDYCFFQ-UHFFFAOYSA-N
XLogP3.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 16574255
N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide
CID 55916937
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913575
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798327
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18200432
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 25498964
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55468007
3-amino-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119692503
2-oxo-N-(1-phenylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 84962872
3,5-dimethyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 112763965
N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 25404983
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-oxoacetamide
CID 46698674

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide (CID 24550122) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide is COc1ccc(C(C)NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1F.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide?
The InChIKey is JWYBJPBFDYCFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13(16-10-11-19(29-4)18(23)12-16)24-22(28)21(27)20-14(2)25-26(15(20)3)17-8-6-5-7-9-17/h5-13H,1-4H3,(H,24,28).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide has a molecular weight of 395.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 24550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).