ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C15H17F3N4O3 — CID 137018404

IUPACethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C15H17F3N4O3/c1-2-25-14(24)11-12(15(16,17)18)21-22-9(7-10(23)20-13(11)22)8-3-5-19-6-4-8/h7-8,19H,2-6H2,1H3,(H,20,23)
InChIKeyLFEWXEPTGJGWLF-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.69
Rot. Bonds3

About ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018404) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018404
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Nameethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C15H17F3N4O3/c1-2-25-14(24)11-12(15(16,17)18)21-22-9(7-10(23)20-13(11)22)8-3-5-19-6-4-8/h7-8,19H,2-6H2,1H3,(H,20,23)
InChIKeyLFEWXEPTGJGWLF-UHFFFAOYSA-N
XLogP1.69
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018404) is ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LFEWXEPTGJGWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-2-25-14(24)11-12(15(16,17)18)21-22-9(7-10(23)20-13(11)22)8-3-5-19-6-4-8/h7-8,19H,2-6H2,1H3,(H,20,23).
What are the key properties of ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).