(2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate

C13H13N3O3 — CID 4536747

IUPAC(2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C13H13N3O3/c1-16-11(7-8-14-16)13(18)19-9-12(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,17)
InChIKeyASTMTFXOLRGFJJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.22
Rot. Bonds4

About (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate

(2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate (PubChem CID 4536747) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate
PubChem CID4536747
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C13H13N3O3/c1-16-11(7-8-14-16)13(18)19-9-12(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,17)
InChIKeyASTMTFXOLRGFJJ-UHFFFAOYSA-N
XLogP1.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.22
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) 2-methylpyrazole-3-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate (CID 4536747) is (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate is Cn1nccc1C(=O)OCC(=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate?
The InChIKey is ASTMTFXOLRGFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-11(7-8-14-16)13(18)19-9-12(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,17).
What are the key properties of (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate?
(2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 4536747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).