ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate

C21H20N4O4 — CID 51999347

IUPACethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(NC(C)=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-21(28)15-9-11-16(12-10-15)23-20(27)18-13-19(22-14(2)26)25(24-18)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyXLXWTEBHJKGBPA-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate

ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 51999347) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
PubChem CID51999347
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(NC(C)=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-21(28)15-9-11-16(12-10-15)23-20(27)18-13-19(22-14(2)26)25(24-18)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyXLXWTEBHJKGBPA-UHFFFAOYSA-N
XLogP3.26
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 55755392
5-acetamido-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 51999445
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
CID 58011087
methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate
CID 51998847
5-(cyclopropanecarbonylamino)-N-(4-ethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 51998569
3-(5-acetamido-1-phenylpyrazol-3-yl)-N-(4-aminophenyl)-3-oxopropanamide
CID 51999466
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
5-acetamido-1-phenyl-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 51999455
ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
CID 6460869
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate (CID 51999347) is ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(NC(C)=O)n(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is XLXWTEBHJKGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-21(28)15-9-11-16(12-10-15)23-20(27)18-13-19(22-14(2)26)25(24-18)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate?
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 51999347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).