ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate

C21H19N5O3 — CID 139822595

IUPACethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C21H19N5O3/c1-2-29-21(28)15-10-6-7-11-17(15)24-19(27)12-18-16(13-22)20(23)26(25-18)14-8-4-3-5-9-14/h3-11H,2,12,23H2,1H3,(H,24,27)
InChIKeyCOEPSXYVDFTKIS-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate

ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate (PubChem CID 139822595) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate
PubChem CID139822595
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C21H19N5O3/c1-2-29-21(28)15-10-6-7-11-17(15)24-19(27)12-18-16(13-22)20(23)26(25-18)14-8-4-3-5-9-14/h3-11H,2,12,23H2,1H3,(H,24,27)
InChIKeyCOEPSXYVDFTKIS-UHFFFAOYSA-N
XLogP2.68
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-N-(4-methylphenyl)acetamide
CID 139822594
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 2-[[2-(2-aminophenyl)acetyl]amino]benzoate
CID 28712736
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
CID 94942232
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
CID 9436792
ethyl 2-[[2-(1,3-oxazol-4-yl)acetyl]amino]benzoate
CID 110686434
5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
CID 138811067
ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
CID 22775153
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
ethyl 2-[[2-(3-cyanoanilino)acetyl]amino]benzoate
CID 26438599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate (CID 139822595) is ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate?
The InChIKey is COEPSXYVDFTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-2-29-21(28)15-10-6-7-11-17(15)24-19(27)12-18-16(13-22)20(23)26(25-18)14-8-4-3-5-9-14/h3-11H,2,12,23H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate has a molecular weight of 389.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 139822595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).