ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate

C12H15N3O5 — CID 102274636

IUPACethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)=O)nc1N(C(C)=O)C(C)=O
InChIInChI=1S/C12H15N3O5/c1-5-20-12(19)10-6-14(7(2)16)13-11(10)15(8(3)17)9(4)18/h6H,5H2,1-4H3
InChIKeyUQCDKKINMVIYEU-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.62
Rot. Bonds3

About ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate

ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate (PubChem CID 102274636) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate
PubChem CID102274636
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Nameethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)=O)nc1N(C(C)=O)C(C)=O
InChIInChI=1S/C12H15N3O5/c1-5-20-12(19)10-6-14(7(2)16)13-11(10)15(8(3)17)9(4)18/h6H,5H2,1-4H3
InChIKeyUQCDKKINMVIYEU-UHFFFAOYSA-N
XLogP0.62
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate (CID 102274636) is ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)=O)nc1N(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate?
The InChIKey is UQCDKKINMVIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-5-20-12(19)10-6-14(7(2)16)13-11(10)15(8(3)17)9(4)18/h6H,5H2,1-4H3.
What are the key properties of ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate?
ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-(diacetylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102274636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).