ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate

C12H16F3N3O3 — CID 150802408

IUPACethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(CCNCC(F)(F)F)O2
InChIInChI=1S/C12H16F3N3O3/c1-2-20-11(19)9-5-10-18(17-9)6-8(21-10)3-4-16-7-12(13,14)15/h5,8,16H,2-4,6-7H2,1H3
InChIKeyKGDMFHCPCZHXOZ-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.36
Rot. Bonds6

About ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate

ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate (PubChem CID 150802408) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate
PubChem CID150802408
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Nameethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(CCNCC(F)(F)F)O2
InChIInChI=1S/C12H16F3N3O3/c1-2-20-11(19)9-5-10-18(17-9)6-8(21-10)3-4-16-7-12(13,14)15/h5,8,16H,2-4,6-7H2,1H3
InChIKeyKGDMFHCPCZHXOZ-UHFFFAOYSA-N
XLogP1.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate (CID 150802408) is ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate is CCOC(=O)c1cc2n(n1)CC(CCNCC(F)(F)F)O2.
What is the InChIKey of ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate?
The InChIKey is KGDMFHCPCZHXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-2-20-11(19)9-5-10-18(17-9)6-8(21-10)3-4-16-7-12(13,14)15/h5,8,16H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate?
ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate has a molecular weight of 307.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 150802408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).