ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C15H14F3N5O2 — CID 1259796

IUPACethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12
InChIInChI=1S/C15H14F3N5O2/c1-4-25-14(24)9-6-19-23-12(15(16,17)18)5-11(20-13(9)23)10-7-22(3)21-8(10)2/h5-7H,4H2,1-3H3
InChIKeyZPYKJKNYUIHCIT-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.63
Rot. Bonds3

About ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 1259796) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID1259796
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Nameethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12
InChIInChI=1S/C15H14F3N5O2/c1-4-25-14(24)9-6-19-23-12(15(16,17)18)5-11(20-13(9)23)10-7-22(3)21-8(10)2/h5-7H,4H2,1-3H3
InChIKeyZPYKJKNYUIHCIT-UHFFFAOYSA-N
XLogP2.63
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 1259796) is ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12.
What is the InChIKey of ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZPYKJKNYUIHCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-4-25-14(24)9-6-19-23-12(15(16,17)18)5-11(20-13(9)23)10-7-22(3)21-8(10)2/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 353.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1259796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).