5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate

C15H19F3IN3O4 — CID 118062365

IUPAC5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(I)nn2c1CN(C(=O)OC(C)(C)C)C(C(F)(F)F)C2
InChIInChI=1S/C15H19F3IN3O4/c1-5-25-12(23)10-8-6-21(13(24)26-14(2,3)4)9(15(16,17)18)7-22(8)20-11(10)19/h9H,5-7H2,1-4H3
InChIKeyBSRHIABSSUAYAQ-UHFFFAOYSA-N
MW489.23 g/mol
LogP3.35
Rot. Bonds2

About 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate (PubChem CID 118062365) has the molecular formula C15H19F3IN3O4 and a molecular weight of 489.23 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate
PubChem CID118062365
Molecular FormulaC15H19F3IN3O4
Molecular Weight489.23 g/mol
Exact Mass489.04
IUPAC Name5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(I)nn2c1CN(C(=O)OC(C)(C)C)C(C(F)(F)F)C2
InChIInChI=1S/C15H19F3IN3O4/c1-5-25-12(23)10-8-6-21(13(24)26-14(2,3)4)9(15(16,17)18)7-22(8)20-11(10)19/h9H,5-7H2,1-4H3
InChIKeyBSRHIABSSUAYAQ-UHFFFAOYSA-N
XLogP3.35
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate (CID 118062365) is 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate is CCOC(=O)c1c(I)nn2c1CN(C(=O)OC(C)(C)C)C(C(F)(F)F)C2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate?
The InChIKey is BSRHIABSSUAYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3IN3O4/c1-5-25-12(23)10-8-6-21(13(24)26-14(2,3)4)9(15(16,17)18)7-22(8)20-11(10)19/h9H,5-7H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate has a molecular weight of 489.23 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate is sourced from PubChem (CID 118062365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).