(2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H19N3O3 — CID 2125745

IUPAC(2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C20H19N3O3/c1-14-12-15(2)23(22-14)18-10-8-16(9-11-18)20(25)26-13-19(24)21-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,21,24)
InChIKeyJCNWCEYIOZPRIY-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.28
Rot. Bonds5

About (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate

(2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2125745) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2125745
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C20H19N3O3/c1-14-12-15(2)23(22-14)18-10-8-16(9-11-18)20(25)26-13-19(24)21-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,21,24)
InChIKeyJCNWCEYIOZPRIY-UHFFFAOYSA-N
XLogP3.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2125745) is (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is JCNWCEYIOZPRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-12-15(2)23(22-14)18-10-8-16(9-11-18)20(25)26-13-19(24)21-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,21,24).
What are the key properties of (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate?
(2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2125745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).