ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C13H12F7N3O3 — CID 136810634

IUPACethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CNc2cc(C)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7N3O3/c1-3-26-9(24)7-5-21-8-4-6(2)22-23(8)10(7,25)11(14,15)12(16,17)13(18,19)20/h4-5,21,25H,3H2,1-2H3
InChIKeyVUHXJEVYVKACIF-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.54
Rot. Bonds4

About ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136810634) has the molecular formula C13H12F7N3O3 and a molecular weight of 391.24 g/mol. Its IUPAC name is ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136810634
Molecular FormulaC13H12F7N3O3
Molecular Weight391.24 g/mol
Exact Mass391.08
IUPAC Nameethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CNc2cc(C)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7N3O3/c1-3-26-9(24)7-5-21-8-4-6(2)22-23(8)10(7,25)11(14,15)12(16,17)13(18,19)20/h4-5,21,25H,3H2,1-2H3
InChIKeyVUHXJEVYVKACIF-UHFFFAOYSA-N
XLogP2.54
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136810634) is ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=CNc2cc(C)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VUHXJEVYVKACIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7N3O3/c1-3-26-9(24)7-5-21-8-4-6(2)22-23(8)10(7,25)11(14,15)12(16,17)13(18,19)20/h4-5,21,25H,3H2,1-2H3.
What are the key properties of ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 391.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136810634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).