(2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C16H13N3O3S — CID 2575240

IUPAC(2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESNC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C16H13N3O3S/c17-15(20)10-22-16(21)13-9-12(14-7-4-8-23-14)18-19(13)11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,20)
InChIKeyNJJQJCMLMUBNQG-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.24
Rot. Bonds5

About (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

(2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2575240) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2575240
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name(2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESNC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C16H13N3O3S/c17-15(20)10-22-16(21)13-9-12(14-7-4-8-23-14)18-19(13)11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,20)
InChIKeyNJJQJCMLMUBNQG-UHFFFAOYSA-N
XLogP2.24
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2575240) is (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is NJJQJCMLMUBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c17-15(20)10-22-16(21)13-9-12(14-7-4-8-23-14)18-19(13)11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,20).
What are the key properties of (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
(2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2575240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).