ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate

C20H19N3O3 — CID 44563852

IUPACethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2N)nn1Cc1ccccc1
InChIInChI=1S/C20H19N3O3/c1-2-26-20(25)18-12-17(19(24)15-10-6-7-11-16(15)21)22-23(18)13-14-8-4-3-5-9-14/h3-12H,2,13,21H2,1H3
InChIKeyBDJDYJGAPZTFOJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.92
Rot. Bonds6

About ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate

ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate (PubChem CID 44563852) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate
PubChem CID44563852
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2N)nn1Cc1ccccc1
InChIInChI=1S/C20H19N3O3/c1-2-26-20(25)18-12-17(19(24)15-10-6-7-11-16(15)21)22-23(18)13-14-8-4-3-5-9-14/h3-12H,2,13,21H2,1H3
InChIKeyBDJDYJGAPZTFOJ-UHFFFAOYSA-N
XLogP2.92
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate (CID 44563852) is ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2N)nn1Cc1ccccc1.
What is the InChIKey of ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate?
The InChIKey is BDJDYJGAPZTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-26-20(25)18-12-17(19(24)15-10-6-7-11-16(15)21)22-23(18)13-14-8-4-3-5-9-14/h3-12H,2,13,21H2,1H3.
What are the key properties of ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate?
ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate is sourced from PubChem (CID 44563852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).